methyl 2-[6-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate

C20H21N3O3S — CID 89461417

IUPACmethyl 2-[6-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
SMILESCCC(C(=O)OC)n1/c(=N/C(=O)c2ccc(C)cc2)sc2cc(N)ccc21
InChIInChI=1S/C20H21N3O3S/c1-4-15(19(25)26-3)23-16-10-9-14(21)11-17(16)27-20(23)22-18(24)13-7-5-12(2)6-8-13/h5-11,15H,4,21H2,1-3H3/b22-20-
InChIKeyIHYCTFVJISTFDW-XDOYNYLZSA-N
MW383.47 g/mol
LogP3.46
Rot. Bonds4

About methyl 2-[6-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate

methyl 2-[6-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate (PubChem CID 89461417) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is methyl 2-[6-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[6-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
PubChem CID89461417
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Namemethyl 2-[6-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
SMILESCCC(C(=O)OC)n1/c(=N/C(=O)c2ccc(C)cc2)sc2cc(N)ccc21
InChIInChI=1S/C20H21N3O3S/c1-4-15(19(25)26-3)23-16-10-9-14(21)11-17(16)27-20(23)22-18(24)13-7-5-12(2)6-8-13/h5-11,15H,4,21H2,1-3H3/b22-20-
InChIKeyIHYCTFVJISTFDW-XDOYNYLZSA-N
XLogP3.46
TPSA86.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.46
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-(hydroxymethyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 89461325
methyl 2-[2-(4-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]butanoate
CID 89461518
2-[5-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 131741772
methyl 2-[5-benzamido-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 142713261
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
2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461889
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
2-[2-(4-methylbenzoyl)imino-6-phenylmethoxy-1,3-benzothiazol-3-yl]butanoic acid
CID 89461519
methyl 2-[5-[(2-fluorobenzoyl)amino]-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 142713393
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 methyl 2-[6-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate?
The IUPAC name of methyl 2-[6-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate (CID 89461417) is methyl 2-[6-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate.
What is the SMILES notation for methyl 2-[6-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate?
The canonical SMILES for methyl 2-[6-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate is CCC(C(=O)OC)n1/c(=N/C(=O)c2ccc(C)cc2)sc2cc(N)ccc21.
What is the InChIKey of methyl 2-[6-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate?
The InChIKey is IHYCTFVJISTFDW-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-4-15(19(25)26-3)23-16-10-9-14(21)11-17(16)27-20(23)22-18(24)13-7-5-12(2)6-8-13/h5-11,15H,4,21H2,1-3H3/b22-20-.
What are the key properties of methyl 2-[6-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate?
methyl 2-[6-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate has a molecular weight of 383.47 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-amino-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate is sourced from PubChem (CID 89461417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).