2-[2-(1-methylindole-3-carbonyl)imino-1,3-benzothiazol-3-yl]butanoic acid

C21H19N3O3S — CID 71543046

IUPAC2-[2-(1-methylindole-3-carbonyl)imino-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1/c(=N/C(=O)c2cn(C)c3ccccc23)sc2ccccc21
InChIInChI=1S/C21H19N3O3S/c1-3-15(20(26)27)24-17-10-6-7-11-18(17)28-21(24)22-19(25)14-12-23(2)16-9-5-4-8-13(14)16/h4-12,15H,3H2,1-2H3,(H,26,27)/b22-21-
InChIKeyHYVCTSKWYVRBGK-DQRAZIAOSA-N
MW393.47 g/mol
LogP3.97
Rot. Bonds4

About 2-[2-(1-methylindole-3-carbonyl)imino-1,3-benzothiazol-3-yl]butanoic acid

2-[2-(1-methylindole-3-carbonyl)imino-1,3-benzothiazol-3-yl]butanoic acid (PubChem CID 71543046) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[2-(1-methylindole-3-carbonyl)imino-1,3-benzothiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-(1-methylindole-3-carbonyl)imino-1,3-benzothiazol-3-yl]butanoic acid
PubChem CID71543046
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name2-[2-(1-methylindole-3-carbonyl)imino-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1/c(=N/C(=O)c2cn(C)c3ccccc23)sc2ccccc21
InChIInChI=1S/C21H19N3O3S/c1-3-15(20(26)27)24-17-10-6-7-11-18(17)28-21(24)22-19(25)14-12-23(2)16-9-5-4-8-13(14)16/h4-12,15H,3H2,1-2H3,(H,26,27)/b22-21-
InChIKeyHYVCTSKWYVRBGK-DQRAZIAOSA-N
XLogP3.97
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[2-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461511
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-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461845
2-[5,6-difluoro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461423
2-[2-(1H-indole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoic acid
CID 71542677
2-[2-(4-methylbenzoyl)imino-6-phenylmethoxy-1,3-benzothiazol-3-yl]butanoic acid
CID 89461519
methyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 142713478
methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate
CID 142713276
4-methyl-N-[3-[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide
CID 142713306
methyl 2-[2-[4-(chloromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoate
CID 142713463
2-[6-(4-fluorophenyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 71538981

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylindole-3-carbonyl)imino-1,3-benzothiazol-3-yl]butanoic acid?
The IUPAC name of 2-[2-(1-methylindole-3-carbonyl)imino-1,3-benzothiazol-3-yl]butanoic acid (CID 71543046) is 2-[2-(1-methylindole-3-carbonyl)imino-1,3-benzothiazol-3-yl]butanoic acid.
What is the SMILES notation for 2-[2-(1-methylindole-3-carbonyl)imino-1,3-benzothiazol-3-yl]butanoic acid?
The canonical SMILES for 2-[2-(1-methylindole-3-carbonyl)imino-1,3-benzothiazol-3-yl]butanoic acid is CCC(C(=O)O)n1/c(=N/C(=O)c2cn(C)c3ccccc23)sc2ccccc21.
What is the InChIKey of 2-[2-(1-methylindole-3-carbonyl)imino-1,3-benzothiazol-3-yl]butanoic acid?
The InChIKey is HYVCTSKWYVRBGK-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-3-15(20(26)27)24-17-10-6-7-11-18(17)28-21(24)22-19(25)14-12-23(2)16-9-5-4-8-13(14)16/h4-12,15H,3H2,1-2H3,(H,26,27)/b22-21-.
What are the key properties of 2-[2-(1-methylindole-3-carbonyl)imino-1,3-benzothiazol-3-yl]butanoic acid?
2-[2-(1-methylindole-3-carbonyl)imino-1,3-benzothiazol-3-yl]butanoic acid has a molecular weight of 393.47 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylindole-3-carbonyl)imino-1,3-benzothiazol-3-yl]butanoic acid is sourced from PubChem (CID 71543046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).