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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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).