4-(2,1-benzothiazol-3-ylamino)-2-methylbenzoic acid

C15H12N2O2S — CID 66356121

IUPAC4-(2,1-benzothiazol-3-ylamino)-2-methylbenzoic acid
SMILESCc1cc(Nc2snc3ccccc23)ccc1C(=O)O
InChIInChI=1S/C15H12N2O2S/c1-9-8-10(6-7-11(9)15(18)19)16-14-12-4-2-3-5-13(12)17-20-14/h2-8,16H,1H3,(H,18,19)
InChIKeyMRKBWGRZZDHUNI-UHFFFAOYSA-N
MW284.34 g/mol
LogP4.05
Rot. Bonds3

About 4-(2,1-benzothiazol-3-ylamino)-2-methylbenzoic acid

4-(2,1-benzothiazol-3-ylamino)-2-methylbenzoic acid (PubChem CID 66356121) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-(2,1-benzothiazol-3-ylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(2,1-benzothiazol-3-ylamino)-2-methylbenzoic acid
PubChem CID66356121
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name4-(2,1-benzothiazol-3-ylamino)-2-methylbenzoic acid
SMILESCc1cc(Nc2snc3ccccc23)ccc1C(=O)O
InChIInChI=1S/C15H12N2O2S/c1-9-8-10(6-7-11(9)15(18)19)16-14-12-4-2-3-5-13(12)17-20-14/h2-8,16H,1H3,(H,18,19)
InChIKeyMRKBWGRZZDHUNI-UHFFFAOYSA-N
XLogP4.05
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,1-benzothiazol-3-ylamino)-2-methylbenzoic acid?
The IUPAC name of 4-(2,1-benzothiazol-3-ylamino)-2-methylbenzoic acid (CID 66356121) is 4-(2,1-benzothiazol-3-ylamino)-2-methylbenzoic acid.
What is the SMILES notation for 4-(2,1-benzothiazol-3-ylamino)-2-methylbenzoic acid?
The canonical SMILES for 4-(2,1-benzothiazol-3-ylamino)-2-methylbenzoic acid is Cc1cc(Nc2snc3ccccc23)ccc1C(=O)O.
What is the InChIKey of 4-(2,1-benzothiazol-3-ylamino)-2-methylbenzoic acid?
The InChIKey is MRKBWGRZZDHUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c1-9-8-10(6-7-11(9)15(18)19)16-14-12-4-2-3-5-13(12)17-20-14/h2-8,16H,1H3,(H,18,19).
What are the key properties of 4-(2,1-benzothiazol-3-ylamino)-2-methylbenzoic acid?
4-(2,1-benzothiazol-3-ylamino)-2-methylbenzoic acid has a molecular weight of 284.34 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1-benzothiazol-3-ylamino)-2-methylbenzoic acid is sourced from PubChem (CID 66356121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).