(3S)-2-ethyl-6-[4-[3-hydroxy-4-[4-[3-(4-methylphenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]phenyl]phenyl]-3-nitrosooxan-4-ol

C37H40N2O6S — CID 143298926

About (3S)-2-ethyl-6-[4-[3-hydroxy-4-[4-[3-(4-methylphenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]phenyl]phenyl]-3-nitrosooxan-4-ol

(3S)-2-ethyl-6-[4-[3-hydroxy-4-[4-[3-(4-methylphenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]phenyl]phenyl]-3-nitrosooxan-4-ol (PubChem CID 143298926) has the molecular formula C37H40N2O6S and a molecular weight of 640.80 g/mol. Its IUPAC name is (3S)-2-ethyl-6-[4-[3-hydroxy-4-[4-[3-(4-methylphenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]phenyl]phenyl]-3-nitrosooxan-4-ol.

Molecular Properties

• Compound Name: (3S)-2-ethyl-6-[4-[3-hydroxy-4-[4-[3-(4-methylphenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]phenyl]phenyl]-3-nitrosooxan-4-ol
• PubChem CID: 143298926
• Molecular Formula: C37H40N2O6S
• Molecular Weight: 640.80 g/mol
• Exact Mass: 640.26
• IUPAC Name: (3S)-2-ethyl-6-[4-[3-hydroxy-4-[4-[3-(4-methylphenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]phenyl]phenyl]-3-nitrosooxan-4-ol
• SMILES: CCC1OC(c2ccc(-c3ccc(C4C(CCCc5ccc(C)cc5)S(=O)(=O)N4c4ccccc4)c(O)c3)cc2)CC(O)[C@@H]1N=O
• InChI: InChI=1S/C37H40N2O6S/c1-3-33-36(38-42)32(41)23-34(45-33)27-18-16-26(17-19-27)28-20-21-30(31(40)22-28)37-35(11-7-8-25-14-12-24(2)13-15-25)46(43,44)39(37)29-9-5-4-6-10-29/h4-6,9-10,12-22,32-37,40-41H,3,7-8,11,23H2,1-2H3/t32?,33?,34?,35?,36-,37?/m0/s1
• InChIKey: UIDGAEDKQBFHGY-ULDIDCCXSA-N
• XLogP: 7.39
• TPSA: 116.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.80
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-2-ethyl-6-[4-[3-hydroxy-4-[4-[3-(4-methylphenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]phenyl]phenyl]-3-nitrosooxan-4-ol?

The IUPAC name of (3S)-2-ethyl-6-[4-[3-hydroxy-4-[4-[3-(4-methylphenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]phenyl]phenyl]-3-nitrosooxan-4-ol (CID 143298926) is (3S)-2-ethyl-6-[4-[3-hydroxy-4-[4-[3-(4-methylphenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]phenyl]phenyl]-3-nitrosooxan-4-ol.

What is the SMILES notation for (3S)-2-ethyl-6-[4-[3-hydroxy-4-[4-[3-(4-methylphenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]phenyl]phenyl]-3-nitrosooxan-4-ol?

The canonical SMILES for (3S)-2-ethyl-6-[4-[3-hydroxy-4-[4-[3-(4-methylphenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]phenyl]phenyl]-3-nitrosooxan-4-ol is CCC1OC(c2ccc(-c3ccc(C4C(CCCc5ccc(C)cc5)S(=O)(=O)N4c4ccccc4)c(O)c3)cc2)CC(O)[C@@H]1N=O.

What is the InChIKey of (3S)-2-ethyl-6-[4-[3-hydroxy-4-[4-[3-(4-methylphenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]phenyl]phenyl]-3-nitrosooxan-4-ol?

The InChIKey is UIDGAEDKQBFHGY-ULDIDCCXSA-N. The full InChI is InChI=1S/C37H40N2O6S/c1-3-33-36(38-42)32(41)23-34(45-33)27-18-16-26(17-19-27)28-20-21-30(31(40)22-28)37-35(11-7-8-25-14-12-24(2)13-15-25)46(43,44)39(37)29-9-5-4-6-10-29/h4-6,9-10,12-22,32-37,40-41H,3,7-8,11,23H2,1-2H3/t32?,33?,34?,35?,36-,37?/m0/s1.

What are the key properties of (3S)-2-ethyl-6-[4-[3-hydroxy-4-[4-[3-(4-methylphenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]phenyl]phenyl]-3-nitrosooxan-4-ol?

(3S)-2-ethyl-6-[4-[3-hydroxy-4-[4-[3-(4-methylphenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]phenyl]phenyl]-3-nitrosooxan-4-ol has a molecular weight of 640.80 g/mol, XLogP of 7.39, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-ethyl-6-[4-[3-hydroxy-4-[4-[3-(4-methylphenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]phenyl]phenyl]-3-nitrosooxan-4-ol is sourced from PubChem (CID 143298926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).