2-[2-[[4-(methylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid

C14H14N2O3S2 — CID 43242168

IUPAC2-[2-[[4-(methylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCSCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C14H14N2O3S2/c1-20-7-9-2-4-10(5-3-9)13(19)16-14-15-11(8-21-14)6-12(17)18/h2-5,8H,6-7H2,1H3,(H,17,18)(H,15,16,19)
InChIKeyJCXYDITYTDVZHS-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.89
Rot. Bonds6

About 2-[2-[[4-(methylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[4-(methylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 43242168) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[2-[[4-(methylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(methylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID43242168
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name2-[2-[[4-(methylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCSCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C14H14N2O3S2/c1-20-7-9-2-4-10(5-3-9)13(19)16-14-15-11(8-21-14)6-12(17)18/h2-5,8H,6-7H2,1H3,(H,17,18)(H,15,16,19)
InChIKeyJCXYDITYTDVZHS-UHFFFAOYSA-N
XLogP2.89
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(4-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 43089417
2-[2-[(3-chloro-4-methylbenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 63194252
2-[2-[[4-[[2-(2,2-dimethylpropylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145489261
2-[2-(furan-3-carbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 16774692
2-[2-[[4-[(2-heptan-4-ylsulfanylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145488942
N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]acetamide
CID 47263059
2-[2-[(4-bromo-3-chlorobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 81290528
N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-4-(methylsulfanylmethyl)benzamide
CID 18282187
2-[2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 43170587
N-[4-[4-(1-acetamidoethyl)phenyl]-1,3-thiazol-2-yl]-4-(methylsulfanylmethyl)benzamide
CID 46668786
2-[2-[[4-[[2-(3-ethylpentyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 25122839
4-fluoro-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 41228449

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(methylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[4-(methylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 43242168) is 2-[2-[[4-(methylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-(methylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-(methylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid is CSCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)cc1.
What is the InChIKey of 2-[2-[[4-(methylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is JCXYDITYTDVZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-20-7-9-2-4-10(5-3-9)13(19)16-14-15-11(8-21-14)6-12(17)18/h2-5,8H,6-7H2,1H3,(H,17,18)(H,15,16,19).
What are the key properties of 2-[2-[[4-(methylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[4-(methylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 322.41 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(methylsulfanylmethyl)benzoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 43242168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).