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

C15H15N3O3S2 — CID 782862

IUPACethyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2)nc1C
InChIInChI=1S/C15H15N3O3S2/c1-3-21-13(20)11-9(2)16-15(23-11)18-14(22)17-12(19)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H2,16,17,18,19,22)
InChIKeyQCLUTUKTOMHQHT-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.76
Rot. Bonds4

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

ethyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 782862) has the molecular formula C15H15N3O3S2 and a molecular weight of 349.44 g/mol. Its IUPAC name is ethyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID782862
Molecular FormulaC15H15N3O3S2
Molecular Weight349.44 g/mol
Exact Mass349.06
IUPAC Nameethyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2)nc1C
InChIInChI=1S/C15H15N3O3S2/c1-3-21-13(20)11-9(2)16-15(23-11)18-14(22)17-12(19)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H2,16,17,18,19,22)
InChIKeyQCLUTUKTOMHQHT-UHFFFAOYSA-N
XLogP2.76
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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-((4-fluorophenyl)amino)-4-methylthiazole-5-carboxylate
CID 935079
Benzyl 4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylate
CID 752042
Ethyl 2-anilino-4-methyl-1,3-thiazole-5-carboxylate
CID 807772
N-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamothioyl]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
Methyl 2-(4-ethoxybenzamido)-4-methylthiazole-5-carboxylate
CID 1877175
Ethyl 4-methyl-2-[(3-phenylpropanoyl)amino]-1,3-thiazole-5-carboxylate
CID 2072961

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate (CID 782862) is ethyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2)nc1C.
What is the InChIKey of ethyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is QCLUTUKTOMHQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S2/c1-3-21-13(20)11-9(2)16-15(23-11)18-14(22)17-12(19)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H2,16,17,18,19,22).
What are the key properties of ethyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 349.44 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzoylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 782862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).