2-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,3-thiazole-4-carboxylic acid

C14H14N2O3S2 — CID 94805204

IUPAC2-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCNC(=O)CSCc1ccccc1-c1nc(C(=O)O)cs1
InChIInChI=1S/C14H14N2O3S2/c1-15-12(17)8-20-6-9-4-2-3-5-10(9)13-16-11(7-21-13)14(18)19/h2-5,7H,6,8H2,1H3,(H,15,17)(H,18,19)
InChIKeySRAGCGNCOAWVOV-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.49
Rot. Bonds6

About 2-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,3-thiazole-4-carboxylic acid

2-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 94805204) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID94805204
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name2-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,3-thiazole-4-carboxylic acid
SMILESCNC(=O)CSCc1ccccc1-c1nc(C(=O)O)cs1
InChIInChI=1S/C14H14N2O3S2/c1-15-12(17)8-20-6-9-4-2-3-5-10(9)13-16-11(7-21-13)14(18)19/h2-5,7H,6,8H2,1H3,(H,15,17)(H,18,19)
InChIKeySRAGCGNCOAWVOV-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(butylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 94804942
2-(2-fluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 43142306
2-[4-(2-methylprop-2-enylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 82178460
methyl 2-(2-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 115422199
2-(2-methyl-3-pyridinyl)-1,3-thiazole-4-carboxylic acid
CID 82676392
2-(2-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 43140171
2-[2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid
CID 39160100
2-[2-(cyanomethylsulfonylmethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 94804995
(E)-3-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]prop-2-enoic acid
CID 114231866
2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-methylacetamide
CID 38636430
2-(2-methylthiophen-3-yl)-1,3-thiazole-4-carboxylic acid
CID 130581375
2-(2-iodo-3-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 169498576

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,3-thiazole-4-carboxylic acid (CID 94805204) is 2-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,3-thiazole-4-carboxylic acid is CNC(=O)CSCc1ccccc1-c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SRAGCGNCOAWVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-15-12(17)8-20-6-9-4-2-3-5-10(9)13-16-11(7-21-13)14(18)19/h2-5,7H,6,8H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 322.41 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 94805204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).