ethyl 4-[[2-[(Z)-1-(2-fluorophenyl)-3-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]sulfanylacetyl]amino]benzoate

C29H25FN4O4S2 — CID 177377069

About ethyl 4-[[2-[(Z)-1-(2-fluorophenyl)-3-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]sulfanylacetyl]amino]benzoate

ethyl 4-[[2-[(Z)-1-(2-fluorophenyl)-3-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]sulfanylacetyl]amino]benzoate (PubChem CID 177377069) has the molecular formula C29H25FN4O4S2 and a molecular weight of 576.68 g/mol. Its IUPAC name is ethyl 4-[[2-[(Z)-1-(2-fluorophenyl)-3-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]sulfanylacetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(Z)-1-(2-fluorophenyl)-3-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]sulfanylacetyl]amino]benzoate
• PubChem CID: 177377069
• Molecular Formula: C29H25FN4O4S2
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.13
• IUPAC Name: ethyl 4-[[2-[(Z)-1-(2-fluorophenyl)-3-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]sulfanylacetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CS/C(=C\C(=O)c2sc(Nc3ccccn3)nc2C)c2ccccc2F)cc1
• InChI: InChI=1S/C29H25FN4O4S2/c1-3-38-28(37)19-11-13-20(14-12-19)33-26(36)17-39-24(21-8-4-5-9-22(21)30)16-23(35)27-18(2)32-29(40-27)34-25-10-6-7-15-31-25/h4-16H,3,17H2,1-2H3,(H,33,36)(H,31,32,34)/b24-16-
• InChIKey: QCHBLXXRYMQQPH-JLPGSUDCSA-N
• XLogP: 6.50
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(Z)-1-(2-fluorophenyl)-3-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]sulfanylacetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[(Z)-1-(2-fluorophenyl)-3-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]sulfanylacetyl]amino]benzoate (CID 177377069) is ethyl 4-[[2-[(Z)-1-(2-fluorophenyl)-3-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]sulfanylacetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[(Z)-1-(2-fluorophenyl)-3-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]sulfanylacetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[(Z)-1-(2-fluorophenyl)-3-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CS/C(=C\C(=O)c2sc(Nc3ccccn3)nc2C)c2ccccc2F)cc1.

What is the InChIKey of ethyl 4-[[2-[(Z)-1-(2-fluorophenyl)-3-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]sulfanylacetyl]amino]benzoate?

The InChIKey is QCHBLXXRYMQQPH-JLPGSUDCSA-N. The full InChI is InChI=1S/C29H25FN4O4S2/c1-3-38-28(37)19-11-13-20(14-12-19)33-26(36)17-39-24(21-8-4-5-9-22(21)30)16-23(35)27-18(2)32-29(40-27)34-25-10-6-7-15-31-25/h4-16H,3,17H2,1-2H3,(H,33,36)(H,31,32,34)/b24-16-.

What are the key properties of ethyl 4-[[2-[(Z)-1-(2-fluorophenyl)-3-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]sulfanylacetyl]amino]benzoate?

ethyl 4-[[2-[(Z)-1-(2-fluorophenyl)-3-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]sulfanylacetyl]amino]benzoate has a molecular weight of 576.68 g/mol, XLogP of 6.50, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(Z)-1-(2-fluorophenyl)-3-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 177377069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).