methyl 2-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate

C12H12N2O3S — CID 4875364

IUPACmethyl 2-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1CC1SC(N)=NC1=O
InChIInChI=1S/C12H12N2O3S/c1-17-11(16)8-5-3-2-4-7(8)6-9-10(15)14-12(13)18-9/h2-5,9H,6H2,1H3,(H2,13,14,15)
InChIKeyNKJWVPGBQASBFE-UHFFFAOYSA-N
MW264.31 g/mol
LogP0.97
Rot. Bonds3

About methyl 2-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate

methyl 2-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate (PubChem CID 4875364) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is methyl 2-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate
PubChem CID4875364
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Namemethyl 2-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1CC1SC(N)=NC1=O
InChIInChI=1S/C12H12N2O3S/c1-17-11(16)8-5-3-2-4-7(8)6-9-10(15)14-12(13)18-9/h2-5,9H,6H2,1H3,(H2,13,14,15)
InChIKeyNKJWVPGBQASBFE-UHFFFAOYSA-N
XLogP0.97
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-((2-imino-4-oxothiazolidin-5-yl)methyl)benzoate
CID 4546712
4-[[(4-Oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)thio]methyl]benzoic acid methyl ester
CID 135546884
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 2-({[amino(imino)methyl]sulfanyl}methyl)benzoate
CID 1474118
Ethyl 2-(carbamimidoylsulfanylmethyl)benzoate
CID 2826299
methyl o-{[(S)-2-amino-4-oxo-4,5-dihydro-1,3-thiazol-5-yl]methyl}benzoate
CID 175646563
[Amino-[(2-methoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride
CID 137298428
Methyl 2-[(2-amino-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)methyl]benzoate
CID 137832377
Amino{[2-(methoxycarbonyl)benzyl]sulfanyl}methaniminium bromide
CID 16413098
S-(2-Methoxycarbonylbenzyl)isothiourea.hydrochloride
CID 14275685

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate?
The IUPAC name of methyl 2-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate (CID 4875364) is methyl 2-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate?
The canonical SMILES for methyl 2-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate is COC(=O)c1ccccc1CC1SC(N)=NC1=O.
What is the InChIKey of methyl 2-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate?
The InChIKey is NKJWVPGBQASBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-17-11(16)8-5-3-2-4-7(8)6-9-10(15)14-12(13)18-9/h2-5,9H,6H2,1H3,(H2,13,14,15).
What are the key properties of methyl 2-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate?
methyl 2-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate has a molecular weight of 264.31 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-4-oxo-1,3-thiazol-5-yl)methyl]benzoate is sourced from PubChem (CID 4875364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).