(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

C25H17N3O6S — CID 124553033

IUPAC(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
SMILESCOc1ccc2nc(NC(=O)C(=O)[C@H](C(=O)c3ccncc3)[C@@H]3OC(=O)c4ccccc43)sc2c1
InChIInChI=1S/C25H17N3O6S/c1-33-14-6-7-17-18(12-14)35-25(27-17)28-23(31)21(30)19(20(29)13-8-10-26-11-9-13)22-15-4-2-3-5-16(15)24(32)34-22/h2-12,19,22H,1H3,(H,27,28,31)/t19-,22+/m0/s1
InChIKeyZPWZUDBUGTYKFT-SIKLNZKXSA-N
MW487.49 g/mol
LogP3.62
Rot. Bonds7

About (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

(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 (PubChem CID 124553033) has the molecular formula C25H17N3O6S and a molecular weight of 487.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124553033
Molecular FormulaC25H17N3O6S
Molecular Weight487.49 g/mol
Exact Mass487.08
IUPAC Name(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
SMILESCOc1ccc2nc(NC(=O)C(=O)[C@H](C(=O)c3ccncc3)[C@@H]3OC(=O)c4ccccc43)sc2c1
InChIInChI=1S/C25H17N3O6S/c1-33-14-6-7-17-18(12-14)35-25(27-17)28-23(31)21(30)19(20(29)13-8-10-26-11-9-13)22-15-4-2-3-5-16(15)24(32)34-22/h2-12,19,22H,1H3,(H,27,28,31)/t19-,22+/m0/s1
InChIKeyZPWZUDBUGTYKFT-SIKLNZKXSA-N
XLogP3.62
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-ethoxy-1,3-benzothiazol-2-yl)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-(2-phenylphenyl)butanamide
CID 98134106
1-hydroxy-1-[(6-nitro-1,3-benzothiazol-2-yl)amino]-4-oxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbut-1-en-2-olate
CID 135720588
3,5-dichloro-4-[[2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-pyridin-4-ylbutanoyl]amino]-N-hydroxybenzeneamine oxide
CID 21142282
(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-yl-N-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)butanamide
CID 124632125
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4146150
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-1H-phthalazin-1-yl)acetamide
CID 74647316
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244835
N-(6-phenoxy-1,3-benzothiazol-2-yl)pyridine-4-carboxamide
CID 2090733
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 8882986
3-(2-iodophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 87394940
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)benzamide
CID 3515602

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2nc(NC(=O)C(=O)[C@H](C(=O)c3ccncc3)[C@@H]3OC(=O)c4ccccc43)sc2c1.
What is the InChIKey of (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?
The InChIKey is ZPWZUDBUGTYKFT-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H17N3O6S/c1-33-14-6-7-17-18(12-14)35-25(27-17)28-23(31)21(30)19(20(29)13-8-10-26-11-9-13)22-15-4-2-3-5-16(15)24(32)34-22/h2-12,19,22H,1H3,(H,27,28,31)/t19-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 487.49 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124553033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).