(3R)-1-(2-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

C19H18N6O3S3 — CID 40836704

About (3R)-1-(2-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

(3R)-1-(2-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 40836704) has the molecular formula C19H18N6O3S3 and a molecular weight of 474.59 g/mol. Its IUPAC name is (3R)-1-(2-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-(2-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
• PubChem CID: 40836704
• Molecular Formula: C19H18N6O3S3
• Molecular Weight: 474.59 g/mol
• Exact Mass: 474.06
• IUPAC Name: (3R)-1-(2-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
• SMILES: Cc1ccccc1N1C[C@H](C(=O)Nc2nnc(SCC(=O)Nc3nccs3)s2)CC1=O
• InChI: InChI=1S/C19H18N6O3S3/c1-11-4-2-3-5-13(11)25-9-12(8-15(25)27)16(28)22-18-23-24-19(31-18)30-10-14(26)21-17-20-6-7-29-17/h2-7,12H,8-10H2,1H3,(H,20,21,26)(H,22,23,28)/t12-/m1/s1
• InChIKey: OCSPJUZIXYIJDY-GFCCVEGCSA-N
• XLogP: 3.03
• TPSA: 117.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-1-(2-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (CID 40836704) is (3R)-1-(2-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-1-(2-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-1-(2-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is Cc1ccccc1N1C[C@H](C(=O)Nc2nnc(SCC(=O)Nc3nccs3)s2)CC1=O.

What is the InChIKey of (3R)-1-(2-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?

The InChIKey is OCSPJUZIXYIJDY-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18N6O3S3/c1-11-4-2-3-5-13(11)25-9-12(8-15(25)27)16(28)22-18-23-24-19(31-18)30-10-14(26)21-17-20-6-7-29-17/h2-7,12H,8-10H2,1H3,(H,20,21,26)(H,22,23,28)/t12-/m1/s1.

What are the key properties of (3R)-1-(2-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?

(3R)-1-(2-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 474.59 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(2-methylphenyl)-5-oxo-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 40836704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).