3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-chlorobenzoic acid

C16H11ClN2O3S2 — CID 45467956

IUPAC3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-chlorobenzoic acid
SMILESO=C(CSc1nc2ccccc2s1)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C16H11ClN2O3S2/c17-10-6-5-9(15(21)22)7-12(10)18-14(20)8-23-16-19-11-3-1-2-4-13(11)24-16/h1-7H,8H2,(H,18,20)(H,21,22)
InChIKeyVSVYRWKXAYDDMF-UHFFFAOYSA-N
MW378.86 g/mol
LogP4.38
Rot. Bonds5

About 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-chlorobenzoic acid

3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-chlorobenzoic acid (PubChem CID 45467956) has the molecular formula C16H11ClN2O3S2 and a molecular weight of 378.86 g/mol. Its IUPAC name is 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-chlorobenzoic acid
PubChem CID45467956
Molecular FormulaC16H11ClN2O3S2
Molecular Weight378.86 g/mol
Exact Mass377.99
IUPAC Name3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-chlorobenzoic acid
SMILESO=C(CSc1nc2ccccc2s1)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C16H11ClN2O3S2/c17-10-6-5-9(15(21)22)7-12(10)18-14(20)8-23-16-19-11-3-1-2-4-13(11)24-16/h1-7H,8H2,(H,18,20)(H,21,22)
InChIKeyVSVYRWKXAYDDMF-UHFFFAOYSA-N
XLogP4.38
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-chlorobenzoic acid?
The IUPAC name of 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-chlorobenzoic acid (CID 45467956) is 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-chlorobenzoic acid?
The canonical SMILES for 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-chlorobenzoic acid is O=C(CSc1nc2ccccc2s1)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-chlorobenzoic acid?
The InChIKey is VSVYRWKXAYDDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3S2/c17-10-6-5-9(15(21)22)7-12(10)18-14(20)8-23-16-19-11-3-1-2-4-13(11)24-16/h1-7H,8H2,(H,18,20)(H,21,22).
What are the key properties of 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-chlorobenzoic acid?
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-chlorobenzoic acid has a molecular weight of 378.86 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-chlorobenzoic acid is sourced from PubChem (CID 45467956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).