4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzoic acid

C15H12N2O2S2 — CID 2880608

IUPAC4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzoic acid
SMILESNc1ccc2nc(SCc3ccc(C(=O)O)cc3)sc2c1
InChIInChI=1S/C15H12N2O2S2/c16-11-5-6-12-13(7-11)21-15(17-12)20-8-9-1-3-10(4-2-9)14(18)19/h1-7H,8,16H2,(H,18,19)
InChIKeyPKIBTTICVOLYBM-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.87
Rot. Bonds4

About 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzoic acid

4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 2880608) has the molecular formula C15H12N2O2S2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzoic acid
PubChem CID2880608
Molecular FormulaC15H12N2O2S2
Molecular Weight316.41 g/mol
Exact Mass316.03
IUPAC Name4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzoic acid
SMILESNc1ccc2nc(SCc3ccc(C(=O)O)cc3)sc2c1
InChIInChI=1S/C15H12N2O2S2/c16-11-5-6-12-13(7-11)21-15(17-12)20-8-9-1-3-10(4-2-9)14(18)19/h1-7H,8,16H2,(H,18,19)
InChIKeyPKIBTTICVOLYBM-UHFFFAOYSA-N
XLogP3.87
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzothiazol-6-amine
CID 134085524
3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
CID 57063491
4-[[6-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid
CID 98122539
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 760825
4-[[6-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-1,3-benzothiazol-2-yl]sulfanylmethyl]benzoic acid
CID 124581588
5-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]pentanamide
CID 114281764
4-[[5-[(4-carboxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 4694138
2-benzylsulfanyl-1,3-benzothiazol-6-ol
CID 14749857
4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]benzoic acid
CID 22766695
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile
CID 61359229
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 61486339
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzothiazol-6-amine
CID 103049424

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzoic acid (CID 2880608) is 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzoic acid is Nc1ccc2nc(SCc3ccc(C(=O)O)cc3)sc2c1.
What is the InChIKey of 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is PKIBTTICVOLYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S2/c16-11-5-6-12-13(7-11)21-15(17-12)20-8-9-1-3-10(4-2-9)14(18)19/h1-7H,8,16H2,(H,18,19).
What are the key properties of 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzoic acid?
4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 316.41 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 2880608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).