(2S)-N-[(1R,2Z,4Z)-2-(methylideneamino)-1-phenylhexa-2,4-dienyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide

C29H29N3O3S2 — CID 88999303

About (2S)-N-[(1R,2Z,4Z)-2-(methylideneamino)-1-phenylhexa-2,4-dienyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide

(2S)-N-[(1R,2Z,4Z)-2-(methylideneamino)-1-phenylhexa-2,4-dienyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide (PubChem CID 88999303) has the molecular formula C29H29N3O3S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is (2S)-N-[(1R,2Z,4Z)-2-(methylideneamino)-1-phenylhexa-2,4-dienyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R,2Z,4Z)-2-(methylideneamino)-1-phenylhexa-2,4-dienyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
• PubChem CID: 88999303
• Molecular Formula: C29H29N3O3S2
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.17
• IUPAC Name: (2S)-N-[(1R,2Z,4Z)-2-(methylideneamino)-1-phenylhexa-2,4-dienyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
• SMILES: C=N/C(=C\C=C/C)[C@H](NC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C29H29N3O3S2/c1-3-4-15-26(30-2)27(24-13-9-6-10-14-24)31-28(33)29-32(20-21-36-29)37(34,35)25-18-16-23(17-19-25)22-11-7-5-8-12-22/h3-19,27,29H,2,20-21H2,1H3,(H,31,33)/b4-3-,26-15-/t27-,29+/m1/s1
• InChIKey: DTFKULKBQJIFIK-UQDPTLIQSA-N
• XLogP: 5.44
• TPSA: 78.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R,2Z,4Z)-2-(methylideneamino)-1-phenylhexa-2,4-dienyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1R,2Z,4Z)-2-(methylideneamino)-1-phenylhexa-2,4-dienyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide (CID 88999303) is (2S)-N-[(1R,2Z,4Z)-2-(methylideneamino)-1-phenylhexa-2,4-dienyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1R,2Z,4Z)-2-(methylideneamino)-1-phenylhexa-2,4-dienyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1R,2Z,4Z)-2-(methylideneamino)-1-phenylhexa-2,4-dienyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide is C=N/C(=C\C=C/C)[C@H](NC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1.

What is the InChIKey of (2S)-N-[(1R,2Z,4Z)-2-(methylideneamino)-1-phenylhexa-2,4-dienyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?

The InChIKey is DTFKULKBQJIFIK-UQDPTLIQSA-N. The full InChI is InChI=1S/C29H29N3O3S2/c1-3-4-15-26(30-2)27(24-13-9-6-10-14-24)31-28(33)29-32(20-21-36-29)37(34,35)25-18-16-23(17-19-25)22-11-7-5-8-12-22/h3-19,27,29H,2,20-21H2,1H3,(H,31,33)/b4-3-,26-15-/t27-,29+/m1/s1.

What are the key properties of (2S)-N-[(1R,2Z,4Z)-2-(methylideneamino)-1-phenylhexa-2,4-dienyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?

(2S)-N-[(1R,2Z,4Z)-2-(methylideneamino)-1-phenylhexa-2,4-dienyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide has a molecular weight of 531.70 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R,2Z,4Z)-2-(methylideneamino)-1-phenylhexa-2,4-dienyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide is sourced from PubChem (CID 88999303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).