2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid

C18H17N3O3S — CID 89461889

IUPAC2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1/c(=N/C(=O)c2ccc(N)cc2)sc2ccccc21
InChIInChI=1S/C18H17N3O3S/c1-2-13(17(23)24)21-14-5-3-4-6-15(14)25-18(21)20-16(22)11-7-9-12(19)10-8-11/h3-10,13H,2,19H2,1H3,(H,23,24)/b20-18-
InChIKeyFAANQSDOJQLMPJ-ZZEZOPTASA-N
MW355.42 g/mol
LogP3.06
Rot. Bonds4

About 2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid

2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid (PubChem CID 89461889) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
PubChem CID89461889
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1/c(=N/C(=O)c2ccc(N)cc2)sc2ccccc21
InChIInChI=1S/C18H17N3O3S/c1-2-13(17(23)24)21-14-5-3-4-6-15(14)25-18(21)20-16(22)11-7-9-12(19)10-8-11/h3-10,13H,2,19H2,1H3,(H,23,24)/b20-18-
InChIKeyFAANQSDOJQLMPJ-ZZEZOPTASA-N
XLogP3.06
TPSA97.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.06
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-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461845
2-[2-(1H-indole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoic acid
CID 71542677
2-[2-(2,6-difluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461534
methyl 2-[2-[4-(chloromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoate
CID 142713463
2-[2-[2-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461511
2-[2-(1-methylindole-3-carbonyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 71543046
2-[5-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 131741772
methyl 2-[6-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 89461417
methyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 142713478
ethyl 2-[2-(2H-benzotriazole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate
CID 89461318
2-[2-(4-methylbenzoyl)imino-6-phenylmethoxy-1,3-benzothiazol-3-yl]butanoic acid
CID 89461519
methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate
CID 142713276

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid?
The IUPAC name of 2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid (CID 89461889) is 2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid.
What is the SMILES notation for 2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid?
The canonical SMILES for 2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid is CCC(C(=O)O)n1/c(=N/C(=O)c2ccc(N)cc2)sc2ccccc21.
What is the InChIKey of 2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid?
The InChIKey is FAANQSDOJQLMPJ-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-2-13(17(23)24)21-14-5-3-4-6-15(14)25-18(21)20-16(22)11-7-9-12(19)10-8-11/h3-10,13H,2,19H2,1H3,(H,23,24)/b20-18-.
What are the key properties of 2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid?
2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid has a molecular weight of 355.42 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid is sourced from PubChem (CID 89461889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).