2-[2-(1H-indole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoic acid

C20H17N3O3S — CID 71542677

IUPAC2-[2-(1H-indole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1/c(=N/C(=O)c2ccc3[nH]ccc3c2)sc2ccccc21
InChIInChI=1S/C20H17N3O3S/c1-2-15(19(25)26)23-16-5-3-4-6-17(16)27-20(23)22-18(24)13-7-8-14-12(11-13)9-10-21-14/h3-11,15,21H,2H2,1H3,(H,25,26)/b22-20-
InChIKeyCQPFPCNKVBZJNF-XDOYNYLZSA-N
MW379.44 g/mol
LogP3.96
Rot. Bonds4

About 2-[2-(1H-indole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoic acid

2-[2-(1H-indole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoic acid (PubChem CID 71542677) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-[2-(1H-indole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-(1H-indole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoic acid
PubChem CID71542677
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name2-[2-(1H-indole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1/c(=N/C(=O)c2ccc3[nH]ccc3c2)sc2ccccc21
InChIInChI=1S/C20H17N3O3S/c1-2-15(19(25)26)23-16-5-3-4-6-17(16)27-20(23)22-18(24)13-7-8-14-12(11-13)9-10-21-14/h3-11,15,21H,2H2,1H3,(H,25,26)/b22-20-
InChIKeyCQPFPCNKVBZJNF-XDOYNYLZSA-N
XLogP3.96
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461889
2-[2-(2,6-difluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461534
2-[2-(1-methylindole-3-carbonyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 71543046
ethyl 2-[2-(2H-benzotriazole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate
CID 89461318
methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate
CID 142713276
methyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 142713478
2-[7-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461517
methyl 2-[2-[4-(chloromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoate
CID 142713463
2-[6-(azetidine-1-carbonyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461750
2-[2-(4-methylbenzoyl)imino-6-phenylmethoxy-1,3-benzothiazol-3-yl]butanoic acid
CID 89461519
2-[2-(3,4-dichlorobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid
CID 89461827
4-methyl-N-[3-[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide
CID 142713306

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoic acid?
The IUPAC name of 2-[2-(1H-indole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoic acid (CID 71542677) is 2-[2-(1H-indole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoic acid.
What is the SMILES notation for 2-[2-(1H-indole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoic acid?
The canonical SMILES for 2-[2-(1H-indole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoic acid is CCC(C(=O)O)n1/c(=N/C(=O)c2ccc3[nH]ccc3c2)sc2ccccc21.
What is the InChIKey of 2-[2-(1H-indole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoic acid?
The InChIKey is CQPFPCNKVBZJNF-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-2-15(19(25)26)23-16-5-3-4-6-17(16)27-20(23)22-18(24)13-7-8-14-12(11-13)9-10-21-14/h3-11,15,21H,2H2,1H3,(H,25,26)/b22-20-.
What are the key properties of 2-[2-(1H-indole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoic acid?
2-[2-(1H-indole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoic acid has a molecular weight of 379.44 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoic acid is sourced from PubChem (CID 71542677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).