2-ethyl-N-[(4-methylphenyl)-phenylmethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

C24H22N2O4S — CID 60527140

IUPAC2-ethyl-N-[(4-methylphenyl)-phenylmethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESCCN1C(=O)c2ccc(C(=O)NC(c3ccccc3)c3ccc(C)cc3)cc2S1(=O)=O
InChIInChI=1S/C24H22N2O4S/c1-3-26-24(28)20-14-13-19(15-21(20)31(26,29)30)23(27)25-22(17-7-5-4-6-8-17)18-11-9-16(2)10-12-18/h4-15,22H,3H2,1-2H3,(H,25,27)
InChIKeyQGNXOQKQGHVXLA-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.68
Rot. Bonds5

About 2-ethyl-N-[(4-methylphenyl)-phenylmethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

2-ethyl-N-[(4-methylphenyl)-phenylmethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (PubChem CID 60527140) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-ethyl-N-[(4-methylphenyl)-phenylmethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[(4-methylphenyl)-phenylmethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
PubChem CID60527140
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name2-ethyl-N-[(4-methylphenyl)-phenylmethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESCCN1C(=O)c2ccc(C(=O)NC(c3ccccc3)c3ccc(C)cc3)cc2S1(=O)=O
InChIInChI=1S/C24H22N2O4S/c1-3-26-24(28)20-14-13-19(15-21(20)31(26,29)30)23(27)25-22(17-7-5-4-6-8-17)18-11-9-16(2)10-12-18/h4-15,22H,3H2,1-2H3,(H,25,27)
InChIKeyQGNXOQKQGHVXLA-UHFFFAOYSA-N
XLogP3.68
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methylpentanoic acid
CID 119188345
2-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]-4-methoxybutanoic acid
CID 120703198
2-ethyl-N-[(2R)-2-(ethylamino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 120650851
N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
CID 8798062
2-ethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 53276863
1-[(2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 120538658
N-[3-(aminomethyl)pentan-3-yl]-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide;hydrochloride
CID 119572162
N-(2,4-difluorophenyl)-2-ethyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 60527504
2-ethyl-N-(3-methylcyclohexyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 60531420
N-[(R)-(4-methylphenyl)-phenylmethyl]-4-(phenylsulfanylmethyl)benzamide
CID 28632234
4-methoxy-3-methyl-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide
CID 100771245
3-methoxy-4-methyl-N-[(4-methylphenyl)-phenylmethyl]benzamide
CID 18208620

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(4-methylphenyl)-phenylmethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The IUPAC name of 2-ethyl-N-[(4-methylphenyl)-phenylmethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (CID 60527140) is 2-ethyl-N-[(4-methylphenyl)-phenylmethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-ethyl-N-[(4-methylphenyl)-phenylmethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for 2-ethyl-N-[(4-methylphenyl)-phenylmethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is CCN1C(=O)c2ccc(C(=O)NC(c3ccccc3)c3ccc(C)cc3)cc2S1(=O)=O.
What is the InChIKey of 2-ethyl-N-[(4-methylphenyl)-phenylmethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The InChIKey is QGNXOQKQGHVXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-3-26-24(28)20-14-13-19(15-21(20)31(26,29)30)23(27)25-22(17-7-5-4-6-8-17)18-11-9-16(2)10-12-18/h4-15,22H,3H2,1-2H3,(H,25,27).
What are the key properties of 2-ethyl-N-[(4-methylphenyl)-phenylmethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
2-ethyl-N-[(4-methylphenyl)-phenylmethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(4-methylphenyl)-phenylmethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 60527140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).