(2S)-4-(benzenesulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide;ethane

C31H35N5O7S2 — CID 143073750

IUPAC(2S)-4-(benzenesulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide;ethane
SMILESCC.CC.O=C(CNC(=O)[C@H](CCS(=O)(=O)c1ccccc1)/N=C1\NS(=O)(=O)c2ccccc21)c1nc(-c2ccccc2)no1
InChIInChI=1S/C27H23N5O7S2.2C2H6/c33-22(27-30-24(31-39-27)18-9-3-1-4-10-18)17-28-26(34)21(15-16-40(35,36)19-11-5-2-6-12-19)29-25-20-13-7-8-14-23(20)41(37,38)32-25;2*1-2/h1-14,21H,15-17H2,(H,28,34)(H,29,32);2*1-2H3/t21-;;/m0../s1
InChIKeyPGLNACQDASIPTI-FGJQBABTSA-N
MW653.78 g/mol
LogP4.06
Rot. Bonds10

About (2S)-4-(benzenesulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide;ethane

(2S)-4-(benzenesulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide;ethane (PubChem CID 143073750) has the molecular formula C31H35N5O7S2 and a molecular weight of 653.78 g/mol. Its IUPAC name is (2S)-4-(benzenesulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide;ethane.

Molecular Properties

Compound Name(2S)-4-(benzenesulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide;ethane
PubChem CID143073750
Molecular FormulaC31H35N5O7S2
Molecular Weight653.78 g/mol
Exact Mass653.20
IUPAC Name(2S)-4-(benzenesulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide;ethane
SMILESCC.CC.O=C(CNC(=O)[C@H](CCS(=O)(=O)c1ccccc1)/N=C1\NS(=O)(=O)c2ccccc21)c1nc(-c2ccccc2)no1
InChIInChI=1S/C27H23N5O7S2.2C2H6/c33-22(27-30-24(31-39-27)18-9-3-1-4-10-18)17-28-26(34)21(15-16-40(35,36)19-11-5-2-6-12-19)29-25-20-13-7-8-14-23(20)41(37,38)32-25;2*1-2/h1-14,21H,15-17H2,(H,28,34)(H,29,32);2*1-2H3/t21-;;/m0../s1
InChIKeyPGLNACQDASIPTI-FGJQBABTSA-N
XLogP4.06
TPSA177.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.78
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(benzenesulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide;ethane?
The IUPAC name of (2S)-4-(benzenesulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide;ethane (CID 143073750) is (2S)-4-(benzenesulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide;ethane.
What is the SMILES notation for (2S)-4-(benzenesulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide;ethane?
The canonical SMILES for (2S)-4-(benzenesulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide;ethane is CC.CC.O=C(CNC(=O)[C@H](CCS(=O)(=O)c1ccccc1)/N=C1\NS(=O)(=O)c2ccccc21)c1nc(-c2ccccc2)no1.
What is the InChIKey of (2S)-4-(benzenesulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide;ethane?
The InChIKey is PGLNACQDASIPTI-FGJQBABTSA-N. The full InChI is InChI=1S/C27H23N5O7S2.2C2H6/c33-22(27-30-24(31-39-27)18-9-3-1-4-10-18)17-28-26(34)21(15-16-40(35,36)19-11-5-2-6-12-19)29-25-20-13-7-8-14-23(20)41(37,38)32-25;2*1-2/h1-14,21H,15-17H2,(H,28,34)(H,29,32);2*1-2H3/t21-;;/m0../s1.
What are the key properties of (2S)-4-(benzenesulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide;ethane?
(2S)-4-(benzenesulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide;ethane has a molecular weight of 653.78 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(benzenesulfonyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide;ethane is sourced from PubChem (CID 143073750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).