(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide

C33H24N2O6S — CID 98134106

IUPAC(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide
SMILESCCOc1ccc2nc(NC(=O)C(=O)[C@H](C(=O)c3ccccc3-c3ccccc3)[C@H]3OC(=O)c4ccccc43)sc2c1
InChIInChI=1S/C33H24N2O6S/c1-2-40-20-16-17-25-26(18-20)42-33(34-25)35-31(38)29(37)27(30-23-14-8-9-15-24(23)32(39)41-30)28(36)22-13-7-6-12-21(22)19-10-4-3-5-11-19/h3-18,27,30H,2H2,1H3,(H,34,35,38)/t27-,30-/m0/s1
InChIKeyZEKACKAXHHKHOA-FIBWVYCGSA-N
MW576.63 g/mol
LogP6.28
Rot. Bonds9

About (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide

(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide (PubChem CID 98134106) has the molecular formula C33H24N2O6S and a molecular weight of 576.63 g/mol. Its IUPAC name is (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide.

Molecular Properties

Compound Name(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide
PubChem CID98134106
Molecular FormulaC33H24N2O6S
Molecular Weight576.63 g/mol
Exact Mass576.14
IUPAC Name(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide
SMILESCCOc1ccc2nc(NC(=O)C(=O)[C@H](C(=O)c3ccccc3-c3ccccc3)[C@H]3OC(=O)c4ccccc43)sc2c1
InChIInChI=1S/C33H24N2O6S/c1-2-40-20-16-17-25-26(18-20)42-33(34-25)35-31(38)29(37)27(30-23-14-8-9-15-24(23)32(39)41-30)28(36)22-13-7-6-12-21(22)19-10-4-3-5-11-19/h3-18,27,30H,2H2,1H3,(H,34,35,38)/t27-,30-/m0/s1
InChIKeyZEKACKAXHHKHOA-FIBWVYCGSA-N
XLogP6.28
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.63
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutanamide
CID 124553033
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 8882986
methyl 2-[[(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanoyl]amino]benzoate
CID 98131438
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylthiophene-2-carboxamide
CID 18274982
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 3536818
(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 8571688
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 9124163
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 43854824
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
4-benzoyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2332417
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 62729387
3-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 29096070

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide?
The IUPAC name of (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide (CID 98134106) is (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide.
What is the SMILES notation for (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide?
The canonical SMILES for (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide is CCOc1ccc2nc(NC(=O)C(=O)[C@H](C(=O)c3ccccc3-c3ccccc3)[C@H]3OC(=O)c4ccccc43)sc2c1.
What is the InChIKey of (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide?
The InChIKey is ZEKACKAXHHKHOA-FIBWVYCGSA-N. The full InChI is InChI=1S/C33H24N2O6S/c1-2-40-20-16-17-25-26(18-20)42-33(34-25)35-31(38)29(37)27(30-23-14-8-9-15-24(23)32(39)41-30)28(36)22-13-7-6-12-21(22)19-10-4-3-5-11-19/h3-18,27,30H,2H2,1H3,(H,34,35,38)/t27-,30-/m0/s1.
What are the key properties of (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide?
(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide has a molecular weight of 576.63 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide is sourced from PubChem (CID 98134106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).