(2R)-N-(2,3-dichlorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

C17H13Cl2N3OS3 — CID 25363613

About (2R)-N-(2,3-dichlorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

(2R)-N-(2,3-dichlorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (PubChem CID 25363613) has the molecular formula C17H13Cl2N3OS3 and a molecular weight of 442.42 g/mol. Its IUPAC name is (2R)-N-(2,3-dichlorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-(2,3-dichlorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
• PubChem CID: 25363613
• Molecular Formula: C17H13Cl2N3OS3
• Molecular Weight: 442.42 g/mol
• Exact Mass: 440.96
• IUPAC Name: (2R)-N-(2,3-dichlorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
• SMILES: C[C@@H](Sc1nn(-c2ccccc2)c(=S)s1)C(=O)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C17H13Cl2N3OS3/c1-10(15(23)20-13-9-5-8-12(18)14(13)19)25-16-21-22(17(24)26-16)11-6-3-2-4-7-11/h2-10H,1H3,(H,20,23)/t10-/m1/s1
• InChIKey: GLFJZZLVDNZKNI-SNVBAGLBSA-N
• XLogP: 6.09
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.42
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,3-dichlorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?

The IUPAC name of (2R)-N-(2,3-dichlorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (CID 25363613) is (2R)-N-(2,3-dichlorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

What is the SMILES notation for (2R)-N-(2,3-dichlorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?

The canonical SMILES for (2R)-N-(2,3-dichlorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is C[C@@H](Sc1nn(-c2ccccc2)c(=S)s1)C(=O)Nc1cccc(Cl)c1Cl.

What is the InChIKey of (2R)-N-(2,3-dichlorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?

The InChIKey is GLFJZZLVDNZKNI-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H13Cl2N3OS3/c1-10(15(23)20-13-9-5-8-12(18)14(13)19)25-16-21-22(17(24)26-16)11-6-3-2-4-7-11/h2-10H,1H3,(H,20,23)/t10-/m1/s1.

What are the key properties of (2R)-N-(2,3-dichlorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?

(2R)-N-(2,3-dichlorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 442.42 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(2,3-dichlorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 25363613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).