acetic acid;[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone;tert-butyl 3-[4-[[amino(phosphanylmethylsulfanyl)methylidene]carbamothioylamino]phenoxy]pyrrolidine-1-carboxylate;2-chloro-1-(3-fluoro-4-methylphenyl)ethanone

C50H60ClF2N8O8PS3 — CID 159444355

IUPACacetic acid;[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone;tert-butyl 3-[4-[[amino(phosphanylmethylsulfanyl)methylidene]carbamothioylamino]phenoxy]pyrrolidine-1-carboxylate;2-chloro-1-(3-fluoro-4-methylphenyl)ethanone
SMILESCC(=O)O.CC(C)(C)OC(=O)N1CCC(Oc2ccc(NC(=S)N=C(N)SCP)cc2)C1.Cc1ccc(C(=O)CCl)cc1F.Cc1ccc(C(=O)c2sc(Nc3ccc(OC4CCNC4)cc3)nc2N)cc1F
InChIInChI=1S/C21H21FN4O2S.C18H27N4O3PS2.C9H8ClFO.C2H4O2/c1-12-2-3-13(10-17(12)22)18(27)19-20(23)26-21(29-19)25-14-4-6-15(7-5-14)28-16-8-9-24-11-16;1-18(2,3)25-17(23)22-9-8-14(10-22)24-13-6-4-12(5-7-13)20-16(27)21-15(19)28-11-26;1-6-2-3-7(4-8(6)11)9(12)5-10;1-2(3)4/h2-7,10,16,24H,8-9,11,23H2,1H3,(H,25,26);4-7,14H,8-11,26H2,1-3H3,(H3,19,20,21,27);2-4H,5H2,1H3;1H3,(H,3,4)
InChIKeyJWNCPACQKDBYAU-UHFFFAOYSA-N
MW1101.70 g/mol
LogP10.19
Rot. Bonds12

About acetic acid;[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone;tert-butyl 3-[4-[[amino(phosphanylmethylsulfanyl)methylidene]carbamothioylamino]phenoxy]pyrrolidine-1-carboxylate;2-chloro-1-(3-fluoro-4-methylphenyl)ethanone

acetic acid;[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone;tert-butyl 3-[4-[[amino(phosphanylmethylsulfanyl)methylidene]carbamothioylamino]phenoxy]pyrrolidine-1-carboxylate;2-chloro-1-(3-fluoro-4-methylphenyl)ethanone (PubChem CID 159444355) has the molecular formula C50H60ClF2N8O8PS3 and a molecular weight of 1101.70 g/mol. Its IUPAC name is acetic acid;[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone;tert-butyl 3-[4-[[amino(phosphanylmethylsulfanyl)methylidene]carbamothioylamino]phenoxy]pyrrolidine-1-carboxylate;2-chloro-1-(3-fluoro-4-methylphenyl)ethanone.

Molecular Properties

Compound Nameacetic acid;[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone;tert-butyl 3-[4-[[amino(phosphanylmethylsulfanyl)methylidene]carbamothioylamino]phenoxy]pyrrolidine-1-carboxylate;2-chloro-1-(3-fluoro-4-methylphenyl)ethanone
PubChem CID159444355
Molecular FormulaC50H60ClF2N8O8PS3
Molecular Weight1101.70 g/mol
Exact Mass1100.31
IUPAC Nameacetic acid;[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone;tert-butyl 3-[4-[[amino(phosphanylmethylsulfanyl)methylidene]carbamothioylamino]phenoxy]pyrrolidine-1-carboxylate;2-chloro-1-(3-fluoro-4-methylphenyl)ethanone
SMILESCC(=O)O.CC(C)(C)OC(=O)N1CCC(Oc2ccc(NC(=S)N=C(N)SCP)cc2)C1.Cc1ccc(C(=O)CCl)cc1F.Cc1ccc(C(=O)c2sc(Nc3ccc(OC4CCNC4)cc3)nc2N)cc1F
InChIInChI=1S/C21H21FN4O2S.C18H27N4O3PS2.C9H8ClFO.C2H4O2/c1-12-2-3-13(10-17(12)22)18(27)19-20(23)26-21(29-19)25-14-4-6-15(7-5-14)28-16-8-9-24-11-16;1-18(2,3)25-17(23)22-9-8-14(10-22)24-13-6-4-12(5-7-13)20-16(27)21-15(19)28-11-26;1-6-2-3-7(4-8(6)11)9(12)5-10;1-2(3)4/h2-7,10,16,24H,8-9,11,23H2,1H3,(H,25,26);4-7,14H,8-11,26H2,1-3H3,(H3,19,20,21,27);2-4H,5H2,1H3;1H3,(H,3,4)
InChIKeyJWNCPACQKDBYAU-UHFFFAOYSA-N
XLogP10.19
TPSA232.82 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001101.70
LogP ≤ 510.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze acetic acid;[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone;tert-butyl 3-[4-[[amino(phosphanylmethylsulfanyl)methylidene]carbamothioylamino]phenoxy]pyrrolidine-1-carboxylate;2-chloro-1-(3-fluoro-4-methylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;2-bromo-1-(3-methylphenyl)ethanone;tert-butyl 3-[4-[[amino(ethylsulfanyl)methylidene]carbamothioylamino]phenoxy]pyrrolidine-1-carboxylate;phosphane
CID 159984519
[4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;phosphanylmethyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate
CID 157094533
[4-amino-2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;ethyl N'-[[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane
CID 159327685
[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone
CID 10003378
[4-amino-2-(4-piperidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone
CID 10432380
[4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone
CID 10365280
[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;ethyl N'-[[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane
CID 161171301
[4-amino-2-(piperidin-4-ylamino)-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
CID 157163238
acetic acid;[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-hydroxyphenyl)methanone;2-bromo-1-(3-fluoro-4-hydroxyphenyl)ethanone;1-[2-(4-thionitrosophenoxy)ethyl]pyrrolidine
CID 162278430
[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
CID 162174624
[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
CID 160603428
tert-butyl 4-[[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
CID 11951440

Frequently Asked Questions

What is the IUPAC name of acetic acid;[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone;tert-butyl 3-[4-[[amino(phosphanylmethylsulfanyl)methylidene]carbamothioylamino]phenoxy]pyrrolidine-1-carboxylate;2-chloro-1-(3-fluoro-4-methylphenyl)ethanone?
The IUPAC name of acetic acid;[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone;tert-butyl 3-[4-[[amino(phosphanylmethylsulfanyl)methylidene]carbamothioylamino]phenoxy]pyrrolidine-1-carboxylate;2-chloro-1-(3-fluoro-4-methylphenyl)ethanone (CID 159444355) is acetic acid;[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone;tert-butyl 3-[4-[[amino(phosphanylmethylsulfanyl)methylidene]carbamothioylamino]phenoxy]pyrrolidine-1-carboxylate;2-chloro-1-(3-fluoro-4-methylphenyl)ethanone.
What is the SMILES notation for acetic acid;[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone;tert-butyl 3-[4-[[amino(phosphanylmethylsulfanyl)methylidene]carbamothioylamino]phenoxy]pyrrolidine-1-carboxylate;2-chloro-1-(3-fluoro-4-methylphenyl)ethanone?
The canonical SMILES for acetic acid;[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone;tert-butyl 3-[4-[[amino(phosphanylmethylsulfanyl)methylidene]carbamothioylamino]phenoxy]pyrrolidine-1-carboxylate;2-chloro-1-(3-fluoro-4-methylphenyl)ethanone is CC(=O)O.CC(C)(C)OC(=O)N1CCC(Oc2ccc(NC(=S)N=C(N)SCP)cc2)C1.Cc1ccc(C(=O)CCl)cc1F.Cc1ccc(C(=O)c2sc(Nc3ccc(OC4CCNC4)cc3)nc2N)cc1F.
What is the InChIKey of acetic acid;[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone;tert-butyl 3-[4-[[amino(phosphanylmethylsulfanyl)methylidene]carbamothioylamino]phenoxy]pyrrolidine-1-carboxylate;2-chloro-1-(3-fluoro-4-methylphenyl)ethanone?
The InChIKey is JWNCPACQKDBYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S.C18H27N4O3PS2.C9H8ClFO.C2H4O2/c1-12-2-3-13(10-17(12)22)18(27)19-20(23)26-21(29-19)25-14-4-6-15(7-5-14)28-16-8-9-24-11-16;1-18(2,3)25-17(23)22-9-8-14(10-22)24-13-6-4-12(5-7-13)20-16(27)21-15(19)28-11-26;1-6-2-3-7(4-8(6)11)9(12)5-10;1-2(3)4/h2-7,10,16,24H,8-9,11,23H2,1H3,(H,25,26);4-7,14H,8-11,26H2,1-3H3,(H3,19,20,21,27);2-4H,5H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone;tert-butyl 3-[4-[[amino(phosphanylmethylsulfanyl)methylidene]carbamothioylamino]phenoxy]pyrrolidine-1-carboxylate;2-chloro-1-(3-fluoro-4-methylphenyl)ethanone?
acetic acid;[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone;tert-butyl 3-[4-[[amino(phosphanylmethylsulfanyl)methylidene]carbamothioylamino]phenoxy]pyrrolidine-1-carboxylate;2-chloro-1-(3-fluoro-4-methylphenyl)ethanone has a molecular weight of 1101.70 g/mol, XLogP of 10.19, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone;tert-butyl 3-[4-[[amino(phosphanylmethylsulfanyl)methylidene]carbamothioylamino]phenoxy]pyrrolidine-1-carboxylate;2-chloro-1-(3-fluoro-4-methylphenyl)ethanone is sourced from PubChem (CID 159444355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).