2-[5-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate

C19H18N3O3S- — CID 131741772

IUPAC2-[5-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
SMILESCCC(C(=O)[O-])n1/c(=N/C(=O)c2ccc(C)cc2)sc2ccc(N)cc21
InChIInChI=1S/C19H19N3O3S/c1-3-14(18(24)25)22-15-10-13(20)8-9-16(15)26-19(22)21-17(23)12-6-4-11(2)5-7-12/h4-10,14H,3,20H2,1-2H3,(H,24,25)/p-1/b21-19-
InChIKeyKFUHIAADUCOQIY-VZCXRCSSSA-M
MW368.44 g/mol
LogP2.04
Rot. Bonds4

About 2-[5-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate

2-[5-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate (PubChem CID 131741772) has the molecular formula C19H18N3O3S- and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-[5-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate.

Molecular Properties

Compound Name2-[5-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
PubChem CID131741772
Molecular FormulaC19H18N3O3S-
Molecular Weight368.44 g/mol
Exact Mass368.11
IUPAC Name2-[5-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
SMILESCCC(C(=O)[O-])n1/c(=N/C(=O)c2ccc(C)cc2)sc2ccc(N)cc21
InChIInChI=1S/C19H19N3O3S/c1-3-14(18(24)25)22-15-10-13(20)8-9-16(15)26-19(22)21-17(23)12-6-4-11(2)5-7-12/h4-10,14H,3,20H2,1-2H3,(H,24,25)/p-1/b21-19-
InChIKeyKFUHIAADUCOQIY-VZCXRCSSSA-M
XLogP2.04
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[6-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 89461417
methyl 2-[2-(4-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]butanoate
CID 89461518
2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461889
2-[5-cyclohexyloxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461429
methyl 2-[5-benzamido-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 142713261
2-[5-methyl-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoic acid
CID 89461590
methyl 2-[6-(hydroxymethyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 89461325
2-[6-(4-fluorophenyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 71538981
methyl 2-[5-[(2-fluorobenzoyl)amino]-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 142713393
2-[2-(4-methylbenzoyl)imino-6-thiophen-3-yl-1,3-benzothiazol-3-yl]butanoic acid
CID 71538980
2-[6-(azetidine-1-carbonyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461750
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-[5-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate?
The IUPAC name of 2-[5-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate (CID 131741772) is 2-[5-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate.
What is the SMILES notation for 2-[5-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate?
The canonical SMILES for 2-[5-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate is CCC(C(=O)[O-])n1/c(=N/C(=O)c2ccc(C)cc2)sc2ccc(N)cc21.
What is the InChIKey of 2-[5-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate?
The InChIKey is KFUHIAADUCOQIY-VZCXRCSSSA-M. The full InChI is InChI=1S/C19H19N3O3S/c1-3-14(18(24)25)22-15-10-13(20)8-9-16(15)26-19(22)21-17(23)12-6-4-11(2)5-7-12/h4-10,14H,3,20H2,1-2H3,(H,24,25)/p-1/b21-19-.
What are the key properties of 2-[5-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate?
2-[5-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate has a molecular weight of 368.44 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate is sourced from PubChem (CID 131741772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).