methyl 2-[(2-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate

C14H12ClN3O3S2 — CID 1335979

IUPACmethyl 2-[(2-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2Cl)nc1C
InChIInChI=1S/C14H12ClN3O3S2/c1-7-10(12(20)21-2)23-14(16-7)18-13(22)17-11(19)8-5-3-4-6-9(8)15/h3-6H,1-2H3,(H2,16,17,18,19,22)
InChIKeySAHIQYKPPYPKBQ-UHFFFAOYSA-N
MW369.86 g/mol
LogP3.02
Rot. Bonds3

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

methyl 2-[(2-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 1335979) has the molecular formula C14H12ClN3O3S2 and a molecular weight of 369.86 g/mol. Its IUPAC name is methyl 2-[(2-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID1335979
Molecular FormulaC14H12ClN3O3S2
Molecular Weight369.86 g/mol
Exact Mass369.00
IUPAC Namemethyl 2-[(2-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2Cl)nc1C
InChIInChI=1S/C14H12ClN3O3S2/c1-7-10(12(20)21-2)23-14(16-7)18-13(22)17-11(19)8-5-3-4-6-9(8)15/h3-6H,1-2H3,(H2,16,17,18,19,22)
InChIKeySAHIQYKPPYPKBQ-UHFFFAOYSA-N
XLogP3.02
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.86
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-chlorobenzamide
CID 733870
Methyl 2-{[3-(2-chlorophenyl)acryloyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 886106
Ethyl 4-methyl-2-[(3-phenylpropanoyl)amino]-1,3-thiazole-5-carboxylate
CID 2072961
Ethyl 2-{[(4-fluorophenyl)acetyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 3921576
Ethyl 2-{[(benzoylamino)carbothioyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 782862
Ethyl 2-acetamido-4-phenylthiazole-5-carboxylate
CID 3941062
Ethyl 2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazole-5-carboxylate
CID 100253413
Ethyl 2-(3-chloro-4-methylanilino)-4-cyclopropyl-1,3-thiazole-5-carboxylate
CID 118732506
Ethyl 4-tert-butyl-2-(3-chloro-4-methylanilino)-1,3-thiazole-5-carboxylate
CID 118732509
{2-[(2-Chlorobenzoyl)amino]-1,3-thiazol-4-YL}acetic acid
CID 677044
4-Methyl-2-[3-(4-methyl-benzoyl)-thioureido]-thiazole-5-carboxylic acid methyl ester
CID 739040
Methyl 4-methyl-2-({[(2-methylbenzoyl)amino]carbonothioyl}amino)-1,3-thiazole-5-carboxylate
CID 801958

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(2-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 1335979) is methyl 2-[(2-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=S)NC(=O)c2ccccc2Cl)nc1C.
What is the InChIKey of methyl 2-[(2-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is SAHIQYKPPYPKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3S2/c1-7-10(12(20)21-2)23-14(16-7)18-13(22)17-11(19)8-5-3-4-6-9(8)15/h3-6H,1-2H3,(H2,16,17,18,19,22).
What are the key properties of methyl 2-[(2-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[(2-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 369.86 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 1335979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).