N-[4-chloro-3-(methylcarbamoyl)phenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide

C19H18ClN3O5S — CID 55891329

IUPACN-[4-chloro-3-(methylcarbamoyl)phenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
SMILESCNC(=O)c1cc(NC(=O)c2ccc3c(c2)S(=O)(=O)N(C(C)C)C3=O)ccc1Cl
InChIInChI=1S/C19H18ClN3O5S/c1-10(2)23-19(26)13-6-4-11(8-16(13)29(23,27)28)17(24)22-12-5-7-15(20)14(9-12)18(25)21-3/h4-10H,1-3H3,(H,21,25)(H,22,24)
InChIKeyDULQYFKMCMELCZ-UHFFFAOYSA-N
MW435.89 g/mol
LogP2.50
Rot. Bonds4

About N-[4-chloro-3-(methylcarbamoyl)phenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide

N-[4-chloro-3-(methylcarbamoyl)phenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide (PubChem CID 55891329) has the molecular formula C19H18ClN3O5S and a molecular weight of 435.89 g/mol. Its IUPAC name is N-[4-chloro-3-(methylcarbamoyl)phenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(methylcarbamoyl)phenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
PubChem CID55891329
Molecular FormulaC19H18ClN3O5S
Molecular Weight435.89 g/mol
Exact Mass435.07
IUPAC NameN-[4-chloro-3-(methylcarbamoyl)phenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
SMILESCNC(=O)c1cc(NC(=O)c2ccc3c(c2)S(=O)(=O)N(C(C)C)C3=O)ccc1Cl
InChIInChI=1S/C19H18ClN3O5S/c1-10(2)23-19(26)13-6-4-11(8-16(13)29(23,27)28)17(24)22-12-5-7-15(20)14(9-12)18(25)21-3/h4-10H,1-3H3,(H,21,25)(H,22,24)
InChIKeyDULQYFKMCMELCZ-UHFFFAOYSA-N
XLogP2.50
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 60531543
N-(4-chlorophenyl)-2-methyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 53276969
1,1,3-trioxo-2-propan-2-yl-N-(3-pyrazol-1-ylphenyl)-1,2-benzothiazole-6-carboxamide
CID 55838028
N-(5-fluoro-2-methylphenyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 60524060
N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55841393
N'-(2-fluorobenzoyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbohydrazide
CID 55822548
methyl 2-methyl-2-[(1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carbonyl)amino]propanoate
CID 55865340
2-chloro-N-methyl-5-(2-methylpropanoylamino)benzamide
CID 47263248
N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 120652306
N-(3-methyl-2-phenylbutyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 60511192
N-[(5-bromothiophen-2-yl)methyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55852544
2-chloro-N-methyl-5-(3-oxobutanoylamino)benzamide
CID 54867174

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(methylcarbamoyl)phenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The IUPAC name of N-[4-chloro-3-(methylcarbamoyl)phenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide (CID 55891329) is N-[4-chloro-3-(methylcarbamoyl)phenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(methylcarbamoyl)phenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for N-[4-chloro-3-(methylcarbamoyl)phenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide is CNC(=O)c1cc(NC(=O)c2ccc3c(c2)S(=O)(=O)N(C(C)C)C3=O)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(methylcarbamoyl)phenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
The InChIKey is DULQYFKMCMELCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O5S/c1-10(2)23-19(26)13-6-4-11(8-16(13)29(23,27)28)17(24)22-12-5-7-15(20)14(9-12)18(25)21-3/h4-10H,1-3H3,(H,21,25)(H,22,24).
What are the key properties of N-[4-chloro-3-(methylcarbamoyl)phenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?
N-[4-chloro-3-(methylcarbamoyl)phenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide has a molecular weight of 435.89 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(methylcarbamoyl)phenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 55891329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).