2-[2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid

C13H10N2O2S3 — CID 66355067

IUPAC2-[2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(Sc2snc3ccccc23)sc1CC(=O)O
InChIInChI=1S/C13H10N2O2S3/c1-7-10(6-11(16)17)18-13(14-7)19-12-8-4-2-3-5-9(8)15-20-12/h2-5H,6H2,1H3,(H,16,17)
InChIKeyYTCWFKCUESIEFW-UHFFFAOYSA-N
MW322.44 g/mol
LogP3.84
Rot. Bonds4

About 2-[2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid

2-[2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 66355067) has the molecular formula C13H10N2O2S3 and a molecular weight of 322.44 g/mol. Its IUPAC name is 2-[2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID66355067
Molecular FormulaC13H10N2O2S3
Molecular Weight322.44 g/mol
Exact Mass321.99
IUPAC Name2-[2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(Sc2snc3ccccc23)sc1CC(=O)O
InChIInChI=1S/C13H10N2O2S3/c1-7-10(6-11(16)17)18-13(14-7)19-12-8-4-2-3-5-9(8)15-20-12/h2-5H,6H2,1H3,(H,16,17)
InChIKeyYTCWFKCUESIEFW-UHFFFAOYSA-N
XLogP3.84
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid 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

2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 66355706
2-[2-(2-cyanophenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 28600842
2-[4-methyl-2-(1,2,4-thiadiazol-5-ylsulfanyl)-1,3-thiazol-5-yl]acetic acid
CID 65272223
2-[4-methyl-2-(2-nitrophenyl)sulfanyl-1,3-thiazol-5-yl]acetic acid
CID 29053781
2-[2-(2-cyano-5-methylphenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 62307571
2-[2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 65272168
2-[2-(5,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 114474931
2-[2-[(2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 114929988
2-[2-[(6-cyano-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64588953
2-[4-methyl-2-(phenylmethoxymethylsulfanyl)-1,3-thiazol-5-yl]acetic acid
CID 102939372
2-[2-(4-cyano-3-methylphenyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 81273093
2-[2-[(3-carbamoyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 29269387

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid (CID 66355067) is 2-[2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid is Cc1nc(Sc2snc3ccccc23)sc1CC(=O)O.
What is the InChIKey of 2-[2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is YTCWFKCUESIEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S3/c1-7-10(6-11(16)17)18-13(14-7)19-12-8-4-2-3-5-9(8)15-20-12/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 2-[2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid?
2-[2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 322.44 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 66355067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).