(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N'-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide

C29H30Cl2FN3O6S — CID 23749059

About (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N'-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N'-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23749059) has the molecular formula C29H30Cl2FN3O6S and a molecular weight of 638.55 g/mol. Its IUPAC name is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N'-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N'-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23749059
• Molecular Formula: C29H30Cl2FN3O6S
• Molecular Weight: 638.55 g/mol
• Exact Mass: 637.12
• IUPAC Name: (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N'-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNCCF)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H30Cl2FN3O6S/c30-21-9-12-24(25(31)19-21)26-29(28(37)35-33-15-14-32,13-18-42(38,39)23-5-2-1-3-6-23)34-27(41-26)20-7-10-22(11-8-20)40-17-4-16-36/h1-3,5-12,19,26,33,36H,4,13-18H2,(H,35,37)/t26-,29-/m0/s1
• InChIKey: SMQXWHKGWZRZJT-WNJJXGMVSA-N
• XLogP: 4.47
• TPSA: 126.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.55
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N'-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N'-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23749059) is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N'-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

What is the SMILES notation for (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N'-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The canonical SMILES for (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N'-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is O=C(NNCCF)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N'-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is SMQXWHKGWZRZJT-WNJJXGMVSA-N. The full InChI is InChI=1S/C29H30Cl2FN3O6S/c30-21-9-12-24(25(31)19-21)26-29(28(37)35-33-15-14-32,13-18-42(38,39)23-5-2-1-3-6-23)34-27(41-26)20-7-10-22(11-8-20)40-17-4-16-36/h1-3,5-12,19,26,33,36H,4,13-18H2,(H,35,37)/t26-,29-/m0/s1.

What are the key properties of (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N'-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N'-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 638.55 g/mol, XLogP of 4.47, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(2,4-dichlorophenyl)-N'-(2-fluoroethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23749059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).