N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide

C21H20N4O4S2 — CID 55841393

IUPACN-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
SMILESCC(C)N1C(=O)c2ccc(C(=O)Nc3ccc(Sc4nccn4C)cc3)cc2S1(=O)=O
InChIInChI=1S/C21H20N4O4S2/c1-13(2)25-20(27)17-9-4-14(12-18(17)31(25,28)29)19(26)23-15-5-7-16(8-6-15)30-21-22-10-11-24(21)3/h4-13H,1-3H3,(H,23,26)
InChIKeyAHGHGXFOGORJGQ-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.38
Rot. Bonds5

About N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide

N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide (PubChem CID 55841393) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
PubChem CID55841393
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC NameN-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
SMILESCC(C)N1C(=O)c2ccc(C(=O)Nc3ccc(Sc4nccn4C)cc3)cc2S1(=O)=O
InChIInChI=1S/C21H20N4O4S2/c1-13(2)25-20(27)17-9-4-14(12-18(17)31(25,28)29)19(26)23-15-5-7-16(8-6-15)30-21-22-10-11-24(21)3/h4-13H,1-3H3,(H,23,26)
InChIKeyAHGHGXFOGORJGQ-UHFFFAOYSA-N
XLogP3.38
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,1,3-trioxo-2-propan-2-yl-N-(3-pyrazol-1-ylphenyl)-1,2-benzothiazole-6-carboxamide
CID 55838028
N-[4-chloro-3-(methylcarbamoyl)phenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55891329
N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 60531543
N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(trifluoromethoxy)benzamide
CID 55490455
N-(2-aminoethyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 119385002
N-(4-chlorophenyl)-2-methyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 53276969
N-(5-fluoro-2-methylphenyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 60524060
N-methyl-4-[(E)-3-[4-(1-methylimidazol-2-yl)sulfanylanilino]-3-oxoprop-1-enyl]benzamide
CID 134003335
N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]butanamide
CID 47138421
2-amino-2-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]propanamide;hydrochloride
CID 119276286
methyl 2-methyl-2-[(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]propanoate
CID 55865340
1,1,3-trioxo-N-piperidin-4-yl-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119389740

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The IUPAC name of N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide (CID 55841393) is N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide is CC(C)N1C(=O)c2ccc(C(=O)Nc3ccc(Sc4nccn4C)cc3)cc2S1(=O)=O.
What is the InChIKey of N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The InChIKey is AHGHGXFOGORJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c1-13(2)25-20(27)17-9-4-14(12-18(17)31(25,28)29)19(26)23-15-5-7-16(8-6-15)30-21-22-10-11-24(21)3/h4-13H,1-3H3,(H,23,26).
What are the key properties of N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 55841393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).