benzyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate

C19H15ClFN3O2S2 — CID 21008666

IUPACbenzyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(NC(=S)Nc2ccc(F)c(Cl)c2)sc1C(=O)OCc1ccccc1
InChIInChI=1S/C19H15ClFN3O2S2/c1-11-16(17(25)26-10-12-5-3-2-4-6-12)28-19(22-11)24-18(27)23-13-7-8-15(21)14(20)9-13/h2-9H,10H2,1H3,(H2,22,23,24,27)
InChIKeyOWSJJPDEKDUBDJ-UHFFFAOYSA-N
MW435.93 g/mol
LogP5.41
Rot. Bonds5

About benzyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate

benzyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 21008666) has the molecular formula C19H15ClFN3O2S2 and a molecular weight of 435.93 g/mol. Its IUPAC name is benzyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID21008666
Molecular FormulaC19H15ClFN3O2S2
Molecular Weight435.93 g/mol
Exact Mass435.03
IUPAC Namebenzyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(NC(=S)Nc2ccc(F)c(Cl)c2)sc1C(=O)OCc1ccccc1
InChIInChI=1S/C19H15ClFN3O2S2/c1-11-16(17(25)26-10-12-5-3-2-4-6-12)28-19(22-11)24-18(27)23-13-7-8-15(21)14(20)9-13/h2-9H,10H2,1H3,(H2,22,23,24,27)
InChIKeyOWSJJPDEKDUBDJ-UHFFFAOYSA-N
XLogP5.41
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.93
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazole-5-carboxylate
CID 53419430
benzyl 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylate
CID 110442130
benzyl 4-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 21008271
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8578440
1-[2-(3-chloro-4-fluoroanilino)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 4816637
1-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-chloro-4-fluorophenyl)thiourea
CID 21008661
ethyl 2-[(4-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2281451
methyl 2-[(3-chloro-4-fluorophenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 80570146
1-[4-methyl-5-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]-3-phenylthiourea
CID 24938319
ethyl 2-[(3-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 21211537
1-(3-chloro-4-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)thiourea
CID 21008676
benzyl 2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108796083

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of benzyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 21008666) is benzyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for benzyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for benzyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(NC(=S)Nc2ccc(F)c(Cl)c2)sc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is OWSJJPDEKDUBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O2S2/c1-11-16(17(25)26-10-12-5-3-2-4-6-12)28-19(22-11)24-18(27)23-13-7-8-15(21)14(20)9-13/h2-9H,10H2,1H3,(H2,22,23,24,27).
What are the key properties of benzyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate?
benzyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 435.93 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 21008666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).