methyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate

C14H13N3O3S2 — CID 1497846

IUPACmethyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2)nc1C
InChIInChI=1S/C14H13N3O3S2/c1-8-10(12(19)20-2)22-14(15-8)17-13(21)16-11(18)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,15,16,17,18,21)
InChIKeyPNZRQKZMGXHRES-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.36
Rot. Bonds3

About methyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 1497846) has the molecular formula C14H13N3O3S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is methyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID1497846
Molecular FormulaC14H13N3O3S2
Molecular Weight335.41 g/mol
Exact Mass335.04
IUPAC Namemethyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2)nc1C
InChIInChI=1S/C14H13N3O3S2/c1-8-10(12(19)20-2)22-14(15-8)17-13(21)16-11(18)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,15,16,17,18,21)
InChIKeyPNZRQKZMGXHRES-UHFFFAOYSA-N
XLogP2.36
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.36
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

Ethyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylate
CID 73239
[2-(4-Fluoro-benzoylamino)-thiazol-4-yl]-acetic acid ethyl ester
CID 732361
Thiazole-5-carboxylic acid, 4-methyl-2-[N'-(4-methylbenzoyl)hydrazino]-, ethyl ester
CID 932966
N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide
CID 809483
Ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate
CID 807772
N-{[(4,5-dimethyl-1,3-thiazol-2-yl)amino]carbonothioyl}benzamide
CID 782768
Methyl 2-{[3-(2-chlorophenyl)acryloyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 886106
Ethyl 2-[2-(4-fluorobenzoyl)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 936722
Ethyl 4-methyl-2-[(3-phenylpropanoyl)amino]-1,3-thiazole-5-carboxylate
CID 2072961
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-methylbenzamide
CID 3893580
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate (CID 1497846) is methyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=S)NC(=O)c2ccccc2)nc1C.
What is the InChIKey of methyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is PNZRQKZMGXHRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S2/c1-8-10(12(19)20-2)22-14(15-8)17-13(21)16-11(18)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,15,16,17,18,21).
What are the key properties of methyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 335.41 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 1497846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).