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

C51H66BrN8O8PS3 — CID 159984519

IUPACacetic 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
SMILESCC(=O)O.CCSC(N)=NC(=S)Nc1ccc(OC2CCN(C(=O)OC(C)(C)C)C2)cc1.Cc1cccc(C(=O)CBr)c1.Cc1cccc(C(=O)c2sc(Nc3ccc(OC4CCNC4)cc3)nc2N)c1.P
InChIInChI=1S/C21H22N4O2S.C19H28N4O3S2.C9H9BrO.C2H4O2.H3P/c1-13-3-2-4-14(11-13)18(26)19-20(22)25-21(28-19)24-15-5-7-16(8-6-15)27-17-9-10-23-12-17;1-5-28-16(20)22-17(27)21-13-6-8-14(9-7-13)25-15-10-11-23(12-15)18(24)26-19(2,3)4;1-7-3-2-4-8(5-7)9(11)6-10;1-2(3)4;/h2-8,11,17,23H,9-10,12,22H2,1H3,(H,24,25);6-9,15H,5,10-12H2,1-4H3,(H3,20,21,22,27);2-5H,6H2,1H3;1H3,(H,3,4);1H3
InChIKeyXJZAKORNWWWFEO-UHFFFAOYSA-N
MW1126.22 g/mol
LogP10.31
Rot. Bonds12

About 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

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 (PubChem CID 159984519) has the molecular formula C51H66BrN8O8PS3 and a molecular weight of 1126.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetic 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
PubChem CID159984519
Molecular FormulaC51H66BrN8O8PS3
Molecular Weight1126.22 g/mol
Exact Mass1124.31
IUPAC Nameacetic 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
SMILESCC(=O)O.CCSC(N)=NC(=S)Nc1ccc(OC2CCN(C(=O)OC(C)(C)C)C2)cc1.Cc1cccc(C(=O)CBr)c1.Cc1cccc(C(=O)c2sc(Nc3ccc(OC4CCNC4)cc3)nc2N)c1.P
InChIInChI=1S/C21H22N4O2S.C19H28N4O3S2.C9H9BrO.C2H4O2.H3P/c1-13-3-2-4-14(11-13)18(26)19-20(22)25-21(28-19)24-15-5-7-16(8-6-15)27-17-9-10-23-12-17;1-5-28-16(20)22-17(27)21-13-6-8-14(9-7-13)25-15-10-11-23(12-15)18(24)26-19(2,3)4;1-7-3-2-4-8(5-7)9(11)6-10;1-2(3)4;/h2-8,11,17,23H,9-10,12,22H2,1H3,(H,24,25);6-9,15H,5,10-12H2,1-4H3,(H3,20,21,22,27);2-5H,6H2,1H3;1H3,(H,3,4);1H3
InChIKeyXJZAKORNWWWFEO-UHFFFAOYSA-N
XLogP10.31
TPSA232.82 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001126.22
LogP ≤ 510.31
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-methylphenyl)methanone;2-bromo-1-(3-methylphenyl)ethanone;tert-butyl 3-[4-[[amino(ethylsulfanyl)methylidene]carbamothioylamino]phenoxy]pyrrolidine-1-carboxylate;phosphane with MolForge

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Related Compounds

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
[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-(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-(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-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-ethyl-4-fluorophenyl)methanone;2-bromo-1-(3-ethyl-4-fluorophenyl)ethanone;ethyl N'-[[4-[(2R)-2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane
CID 159693098
[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone
CID 22641066
[4-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
CID 161233068
[4-amino-2-[4-[(1S)-1-pyrrolidin-2-ylethoxy]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone
CID 87952780
[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
[4-amino-2-[4-(1-ethylpiperidin-3-yl)oxyanilino]-1,3-thiazol-5-yl]-(3-cyclopropylphenyl)methanone
CID 10322123
[4-amino-2-[4-[2-(ethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone
CID 10321833
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-methylphenyl)methanone;2-bromo-1-(3-methylphenyl)ethanone;tert-butyl 3-[4-[[amino(ethylsulfanyl)methylidene]carbamothioylamino]phenoxy]pyrrolidine-1-carboxylate;phosphane?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)O.CCSC(N)=NC(=S)Nc1ccc(OC2CCN(C(=O)OC(C)(C)C)C2)cc1.Cc1cccc(C(=O)CBr)c1.Cc1cccc(C(=O)c2sc(Nc3ccc(OC4CCNC4)cc3)nc2N)c1.P.
What is the InChIKey of 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?
The InChIKey is XJZAKORNWWWFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S.C19H28N4O3S2.C9H9BrO.C2H4O2.H3P/c1-13-3-2-4-14(11-13)18(26)19-20(22)25-21(28-19)24-15-5-7-16(8-6-15)27-17-9-10-23-12-17;1-5-28-16(20)22-17(27)21-13-6-8-14(9-7-13)25-15-10-11-23(12-15)18(24)26-19(2,3)4;1-7-3-2-4-8(5-7)9(11)6-10;1-2(3)4;/h2-8,11,17,23H,9-10,12,22H2,1H3,(H,24,25);6-9,15H,5,10-12H2,1-4H3,(H3,20,21,22,27);2-5H,6H2,1H3;1H3,(H,3,4);1H3.
What are the key properties of 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?
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 has a molecular weight of 1126.22 g/mol, XLogP of 10.31, 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-methylphenyl)methanone;2-bromo-1-(3-methylphenyl)ethanone;tert-butyl 3-[4-[[amino(ethylsulfanyl)methylidene]carbamothioylamino]phenoxy]pyrrolidine-1-carboxylate;phosphane is sourced from PubChem (CID 159984519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).