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

C27H17ClN4O5S2 — CID 6197369

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

2-[4-[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenoxy]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 6197369) has the molecular formula C27H17ClN4O5S2 and a molecular weight of 577.04 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenoxy]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenoxy]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 6197369
• Molecular Formula: C27H17ClN4O5S2
• Molecular Weight: 577.04 g/mol
• Exact Mass: 576.03
• IUPAC Name: 2-[4-[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenoxy]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: COc1cc(/C=C(\C#N)c2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)ccc1OCC(=O)Nc1nccs1
• InChI: InChI=1S/C27H17ClN4O5S2/c1-35-23-9-15(2-4-22(23)36-13-24(33)32-27-30-6-7-38-27)8-17(12-29)25-31-20(14-39-25)19-11-16-10-18(28)3-5-21(16)37-26(19)34/h2-11,14H,13H2,1H3,(H,30,32,33)/b17-8+
• InChIKey: CWQDVLWRIKQMLU-CAOOACKPSA-N
• XLogP: 6.12
• TPSA: 127.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.04
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[4-[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenoxy]-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[4-[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenoxy]-N-(1,3-thiazol-2-yl)acetamide (CID 6197369) is 2-[4-[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenoxy]-N-(1,3-thiazol-2-yl)acetamide.

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

The canonical SMILES for 2-[4-[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenoxy]-N-(1,3-thiazol-2-yl)acetamide is COc1cc(/C=C(\C#N)c2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)ccc1OCC(=O)Nc1nccs1.

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

The InChIKey is CWQDVLWRIKQMLU-CAOOACKPSA-N. The full InChI is InChI=1S/C27H17ClN4O5S2/c1-35-23-9-15(2-4-22(23)36-13-24(33)32-27-30-6-7-38-27)8-17(12-29)25-31-20(14-39-25)19-11-16-10-18(28)3-5-21(16)37-26(19)34/h2-11,14H,13H2,1H3,(H,30,32,33)/b17-8+.

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

2-[4-[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenoxy]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 577.04 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-2-cyanoethenyl]-2-methoxyphenoxy]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 6197369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).