2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid

C18H16N2O3S2 — CID 2354130

IUPAC2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1ccc2nc(-c3ccc(NC(=O)CSCC(=O)O)cc3)sc2c1
InChIInChI=1S/C18H16N2O3S2/c1-11-2-7-14-15(8-11)25-18(20-14)12-3-5-13(6-4-12)19-16(21)9-24-10-17(22)23/h2-8H,9-10H2,1H3,(H,19,21)(H,22,23)
InChIKeyMQQFJMVHDJKHLK-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.03
Rot. Bonds6

About 2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid

2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 2354130) has the molecular formula C18H16N2O3S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid
PubChem CID2354130
Molecular FormulaC18H16N2O3S2
Molecular Weight372.47 g/mol
Exact Mass372.06
IUPAC Name2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1ccc2nc(-c3ccc(NC(=O)CSCC(=O)O)cc3)sc2c1
InChIInChI=1S/C18H16N2O3S2/c1-11-2-7-14-15(8-11)25-18(20-14)12-3-5-13(6-4-12)19-16(21)9-24-10-17(22)23/h2-8H,9-10H2,1H3,(H,19,21)(H,22,23)
InChIKeyMQQFJMVHDJKHLK-UHFFFAOYSA-N
XLogP4.03
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Aminophenyl)benzothiazole
CID 234475
2-(4-Aminophenyl)-6-methylbenzothiazole
CID 7087
Benzenamine, N,N-dimethyl-4-(6-methyl-2-benzothiazolyl)-
CID 82450
FAAH inhibitor 1
CID 1190414
4-Methyl-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2899851
2-(4'-Methylaminophenyl)benzothiazole
CID 9837643
Iwp-2
CID 2155128
N-[3-(1,3-benzothiazol-2-yl)-4-methyl-2-thienyl]acetamide
CID 2809628
N-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 10422457
Acetamide, N-(4-(2-benzothiazolyl)phenyl)-
CID 233871
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoroacetamide
CID 685913
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 1001148

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid (CID 2354130) is 2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid is Cc1ccc2nc(-c3ccc(NC(=O)CSCC(=O)O)cc3)sc2c1.
What is the InChIKey of 2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is MQQFJMVHDJKHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S2/c1-11-2-7-14-15(8-11)25-18(20-14)12-3-5-13(6-4-12)19-16(21)9-24-10-17(22)23/h2-8H,9-10H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 372.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 2354130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).