N-[4-methoxy-6-[(2-phenylsulfanylacetyl)amino]-1,3-benzothiazol-2-yl]benzamide

C23H19N3O3S2 — CID 46291081

IUPACN-[4-methoxy-6-[(2-phenylsulfanylacetyl)amino]-1,3-benzothiazol-2-yl]benzamide
SMILESCOc1cc(NC(=O)CSc2ccccc2)cc2sc(NC(=O)c3ccccc3)nc12
InChIInChI=1S/C23H19N3O3S2/c1-29-18-12-16(24-20(27)14-30-17-10-6-3-7-11-17)13-19-21(18)25-23(31-19)26-22(28)15-8-4-2-5-9-15/h2-13H,14H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyNXQIXMGXTJJNNY-UHFFFAOYSA-N
MW449.56 g/mol
LogP5.29
Rot. Bonds7

About N-[4-methoxy-6-[(2-phenylsulfanylacetyl)amino]-1,3-benzothiazol-2-yl]benzamide

N-[4-methoxy-6-[(2-phenylsulfanylacetyl)amino]-1,3-benzothiazol-2-yl]benzamide (PubChem CID 46291081) has the molecular formula C23H19N3O3S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is N-[4-methoxy-6-[(2-phenylsulfanylacetyl)amino]-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-methoxy-6-[(2-phenylsulfanylacetyl)amino]-1,3-benzothiazol-2-yl]benzamide
PubChem CID46291081
Molecular FormulaC23H19N3O3S2
Molecular Weight449.56 g/mol
Exact Mass449.09
IUPAC NameN-[4-methoxy-6-[(2-phenylsulfanylacetyl)amino]-1,3-benzothiazol-2-yl]benzamide
SMILESCOc1cc(NC(=O)CSc2ccccc2)cc2sc(NC(=O)c3ccccc3)nc12
InChIInChI=1S/C23H19N3O3S2/c1-29-18-12-16(24-20(27)14-30-17-10-6-3-7-11-17)13-19-21(18)25-23(31-19)26-22(28)15-8-4-2-5-9-15/h2-13H,14H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyNXQIXMGXTJJNNY-UHFFFAOYSA-N
XLogP5.29
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-benzamido-4-methoxy-1,3-benzothiazol-6-yl)-2-methoxybenzamide
CID 46291080
N-[6-(benzylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]benzamide
CID 46326077
N-[4-methoxy-6-[(3-methoxyphenyl)methylcarbamoylamino]-1,3-benzothiazol-2-yl]benzamide
CID 46326085
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide
CID 7254756
N-[6-[(3-fluoro-4-methylphenyl)carbamoylamino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide
CID 46326080
ethyl 2-[(2-benzamido-4-methoxy-1,3-benzothiazol-6-yl)carbamoylamino]benzoate
CID 46326065
N-[6-[(4-ethoxyphenyl)sulfonylamino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide
CID 46325720
N-[4-methoxy-6-[(4-propylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]benzamide
CID 46325696
N-[6-[(3,4-difluorophenyl)sulfonylamino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide
CID 46325722
3-bromo-N-[4-methoxy-6-(oxidoamino)-1,3-benzothiazol-2-yl]benzamide
CID 143038272
N-[6-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-4-methoxy-1,3-benzothiazol-2-yl]benzamide
CID 46325719
N-[4-methyl-6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]benzamide
CID 46291137

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-6-[(2-phenylsulfanylacetyl)amino]-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of N-[4-methoxy-6-[(2-phenylsulfanylacetyl)amino]-1,3-benzothiazol-2-yl]benzamide (CID 46291081) is N-[4-methoxy-6-[(2-phenylsulfanylacetyl)amino]-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for N-[4-methoxy-6-[(2-phenylsulfanylacetyl)amino]-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for N-[4-methoxy-6-[(2-phenylsulfanylacetyl)amino]-1,3-benzothiazol-2-yl]benzamide is COc1cc(NC(=O)CSc2ccccc2)cc2sc(NC(=O)c3ccccc3)nc12.
What is the InChIKey of N-[4-methoxy-6-[(2-phenylsulfanylacetyl)amino]-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is NXQIXMGXTJJNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S2/c1-29-18-12-16(24-20(27)14-30-17-10-6-3-7-11-17)13-19-21(18)25-23(31-19)26-22(28)15-8-4-2-5-9-15/h2-13H,14H2,1H3,(H,24,27)(H,25,26,28).
What are the key properties of N-[4-methoxy-6-[(2-phenylsulfanylacetyl)amino]-1,3-benzothiazol-2-yl]benzamide?
N-[4-methoxy-6-[(2-phenylsulfanylacetyl)amino]-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 449.56 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-6-[(2-phenylsulfanylacetyl)amino]-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 46291081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).