methyl 4-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]benzoate

C13H12N2O3S — CID 8894901

IUPACmethyl 4-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)/N=c2/sccn2C)cc1
InChIInChI=1S/C13H12N2O3S/c1-15-7-8-19-13(15)14-11(16)9-3-5-10(6-4-9)12(17)18-2/h3-8H,1-2H3/b14-13+
InChIKeyNKLQITPUJJGIJQ-BUHFOSPRSA-N
MW276.32 g/mol
LogP1.61
Rot. Bonds2

About methyl 4-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]benzoate

methyl 4-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]benzoate (PubChem CID 8894901) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is methyl 4-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]benzoate
PubChem CID8894901
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Namemethyl 4-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)/N=c2/sccn2C)cc1
InChIInChI=1S/C13H12N2O3S/c1-15-7-8-19-13(15)14-11(16)9-3-5-10(6-4-9)12(17)18-2/h3-8H,1-2H3/b14-13+
InChIKeyNKLQITPUJJGIJQ-BUHFOSPRSA-N
XLogP1.61
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]benzoate 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 4-((2-imino-4-oxothiazolidin-5-yl)methyl)benzoate
CID 4546712
Methyl 4-((2-iminothiazolidin-3-yl)methyl)benzoat
CID 18558732
Methyl 4-(4,5-dihydro-1,3-thiazol-2-ylcarbamoyl)benzoate
CID 22474624
Methyl 4-(((4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)thio)methyl)benzoate
CID 135438731
methyl 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate
CID 1379683
methyl 4-((Z)-((Z)-3-ethyl-2-(ethylimino)-4-oxothiazolidin-5-ylidene)methyl)benzoate
CID 2143056
Methyl 4-[[1-methyl-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 1486649
Methyl 4-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzoate
CID 1542467
{5-Oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl benzoate
CID 2653788
Methyl 4-(guanidinomethyl)benzoate
CID 20785955
Methyl 4-{[(4-hydroxypyrimidin-2-yl)sulfanyl]methyl}benzoate
CID 1542457
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(trifluoromethyl)benzoate
CID 3423944

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]benzoate (CID 8894901) is methyl 4-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)/N=c2/sccn2C)cc1.
What is the InChIKey of methyl 4-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]benzoate?
The InChIKey is NKLQITPUJJGIJQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-15-7-8-19-13(15)14-11(16)9-3-5-10(6-4-9)12(17)18-2/h3-8H,1-2H3/b14-13+.
What are the key properties of methyl 4-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]benzoate?
methyl 4-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]benzoate has a molecular weight of 276.32 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methyl-1,3-thiazol-2-ylidene)carbamoyl]benzoate is sourced from PubChem (CID 8894901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).