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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Related Compounds

3-(2,1-benzothiazol-3-ylamino)benzoic acid
CID 66355903
2-methyl-4-(quinoxalin-2-ylamino)benzoic acid
CID 62360974
4-(4-bromo-3,5-dimethylanilino)-2-methylbenzoic acid
CID 107575463
4-(3,4-difluoroanilino)-2-methylbenzoic acid
CID 113399992
2-methyl-4-[(3-methylpyrazin-2-yl)amino]benzoic acid
CID 83065152
2-methyl-5-(quinazolin-4-ylamino)benzoic acid
CID 63652827
4-[(2-methoxycarbonyl-4-pyridinyl)amino]-2-methylbenzoic acid
CID 66284982
4-[(4-bromo-1,3-thiazol-2-yl)amino]-2-methylbenzoic acid
CID 79398841
2-methyl-4-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 63617886
2-methyl-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 63499677
4-[(4-ethyl-1,3-thiazol-2-yl)amino]-2-methylbenzoic acid
CID 62963351
3-[(2,1-benzothiazol-3-ylamino)methyl]benzoic acid
CID 66354212

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).