2-[2-[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]phenoxy]-N-phenylacetamide

C29H18ClN3O4S — CID 6197289

About 2-[2-[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]phenoxy]-N-phenylacetamide

2-[2-[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]phenoxy]-N-phenylacetamide (PubChem CID 6197289) has the molecular formula C29H18ClN3O4S and a molecular weight of 540.00 g/mol. Its IUPAC name is 2-[2-[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]phenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]phenoxy]-N-phenylacetamide
• PubChem CID: 6197289
• Molecular Formula: C29H18ClN3O4S
• Molecular Weight: 540.00 g/mol
• Exact Mass: 539.07
• IUPAC Name: 2-[2-[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]phenoxy]-N-phenylacetamide
• SMILES: N#C/C(=C\c1ccccc1OCC(=O)Nc1ccccc1)c1nc(-c2cc3cc(Cl)ccc3oc2=O)cs1
• InChI: InChI=1S/C29H18ClN3O4S/c30-21-10-11-26-19(13-21)14-23(29(35)37-26)24-17-38-28(33-24)20(15-31)12-18-6-4-5-9-25(18)36-16-27(34)32-22-7-2-1-3-8-22/h1-14,17H,16H2,(H,32,34)/b20-12+
• InChIKey: RTXCGYJDVPJNLJ-UDWIEESQSA-N
• XLogP: 6.65
• TPSA: 105.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.00
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]phenoxy]-N-phenylacetamide (CID 6197289) is 2-[2-[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]phenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[2-[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]phenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[2-[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]phenoxy]-N-phenylacetamide is N#C/C(=C\c1ccccc1OCC(=O)Nc1ccccc1)c1nc(-c2cc3cc(Cl)ccc3oc2=O)cs1.

What is the InChIKey of 2-[2-[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]phenoxy]-N-phenylacetamide?

The InChIKey is RTXCGYJDVPJNLJ-UDWIEESQSA-N. The full InChI is InChI=1S/C29H18ClN3O4S/c30-21-10-11-26-19(13-21)14-23(29(35)37-26)24-17-38-28(33-24)20(15-31)12-18-6-4-5-9-25(18)36-16-27(34)32-22-7-2-1-3-8-22/h1-14,17H,16H2,(H,32,34)/b20-12+.

What are the key properties of 2-[2-[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]phenoxy]-N-phenylacetamide?

2-[2-[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]phenoxy]-N-phenylacetamide has a molecular weight of 540.00 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 6197289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).