4-[(2R)-1-(benzylcarbamoylamino)-3-[4-(sulfinoamino)phenyl]propan-2-yl]-2-thiophen-2-yl-1,3-thiazole

C24H24N4O3S3 — CID 130369925

About 4-[(2R)-1-(benzylcarbamoylamino)-3-[4-(sulfinoamino)phenyl]propan-2-yl]-2-thiophen-2-yl-1,3-thiazole

4-[(2R)-1-(benzylcarbamoylamino)-3-[4-(sulfinoamino)phenyl]propan-2-yl]-2-thiophen-2-yl-1,3-thiazole (PubChem CID 130369925) has the molecular formula C24H24N4O3S3 and a molecular weight of 512.68 g/mol. Its IUPAC name is 4-[(2R)-1-(benzylcarbamoylamino)-3-[4-(sulfinoamino)phenyl]propan-2-yl]-2-thiophen-2-yl-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[(2R)-1-(benzylcarbamoylamino)-3-[4-(sulfinoamino)phenyl]propan-2-yl]-2-thiophen-2-yl-1,3-thiazole
• PubChem CID: 130369925
• Molecular Formula: C24H24N4O3S3
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.10
• IUPAC Name: 4-[(2R)-1-(benzylcarbamoylamino)-3-[4-(sulfinoamino)phenyl]propan-2-yl]-2-thiophen-2-yl-1,3-thiazole
• SMILES: O=C(NCc1ccccc1)NC[C@@H](Cc1ccc(NS(=O)O)cc1)c1csc(-c2cccs2)n1
• InChI: InChI=1S/C24H24N4O3S3/c29-24(25-14-18-5-2-1-3-6-18)26-15-19(13-17-8-10-20(11-9-17)28-34(30)31)21-16-33-23(27-21)22-7-4-12-32-22/h1-12,16,19,28H,13-15H2,(H,30,31)(H2,25,26,29)/t19-/m1/s1
• InChIKey: YTLACOHTNQRHDJ-LJQANCHMSA-N
• XLogP: 5.25
• TPSA: 103.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-(benzylcarbamoylamino)-3-[4-(sulfinoamino)phenyl]propan-2-yl]-2-thiophen-2-yl-1,3-thiazole?

The IUPAC name of 4-[(2R)-1-(benzylcarbamoylamino)-3-[4-(sulfinoamino)phenyl]propan-2-yl]-2-thiophen-2-yl-1,3-thiazole (CID 130369925) is 4-[(2R)-1-(benzylcarbamoylamino)-3-[4-(sulfinoamino)phenyl]propan-2-yl]-2-thiophen-2-yl-1,3-thiazole.

What is the SMILES notation for 4-[(2R)-1-(benzylcarbamoylamino)-3-[4-(sulfinoamino)phenyl]propan-2-yl]-2-thiophen-2-yl-1,3-thiazole?

The canonical SMILES for 4-[(2R)-1-(benzylcarbamoylamino)-3-[4-(sulfinoamino)phenyl]propan-2-yl]-2-thiophen-2-yl-1,3-thiazole is O=C(NCc1ccccc1)NC[C@@H](Cc1ccc(NS(=O)O)cc1)c1csc(-c2cccs2)n1.

What is the InChIKey of 4-[(2R)-1-(benzylcarbamoylamino)-3-[4-(sulfinoamino)phenyl]propan-2-yl]-2-thiophen-2-yl-1,3-thiazole?

The InChIKey is YTLACOHTNQRHDJ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H24N4O3S3/c29-24(25-14-18-5-2-1-3-6-18)26-15-19(13-17-8-10-20(11-9-17)28-34(30)31)21-16-33-23(27-21)22-7-4-12-32-22/h1-12,16,19,28H,13-15H2,(H,30,31)(H2,25,26,29)/t19-/m1/s1.

What are the key properties of 4-[(2R)-1-(benzylcarbamoylamino)-3-[4-(sulfinoamino)phenyl]propan-2-yl]-2-thiophen-2-yl-1,3-thiazole?

4-[(2R)-1-(benzylcarbamoylamino)-3-[4-(sulfinoamino)phenyl]propan-2-yl]-2-thiophen-2-yl-1,3-thiazole has a molecular weight of 512.68 g/mol, XLogP of 5.25, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-1-(benzylcarbamoylamino)-3-[4-(sulfinoamino)phenyl]propan-2-yl]-2-thiophen-2-yl-1,3-thiazole is sourced from PubChem (CID 130369925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).