ethyl 4-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate

C26H24N4O4S4 — CID 53265039

About ethyl 4-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate

ethyl 4-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (PubChem CID 53265039) has the molecular formula C26H24N4O4S4 and a molecular weight of 584.77 g/mol. Its IUPAC name is ethyl 4-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
• PubChem CID: 53265039
• Molecular Formula: C26H24N4O4S4
• Molecular Weight: 584.77 g/mol
• Exact Mass: 584.07
• IUPAC Name: ethyl 4-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2c(C(=O)OCC)sc(=S)n2-c2ccccc2)nc2sc3c(c2c1=O)CCC3
• InChI: InChI=1S/C26H24N4O4S4/c1-3-13-29-23(32)19-16-11-8-12-17(16)37-22(19)28-25(29)36-14-18(31)27-21-20(24(33)34-4-2)38-26(35)30(21)15-9-6-5-7-10-15/h3,5-7,9-10H,1,4,8,11-14H2,2H3,(H,27,31)
• InChIKey: KYMOOHPNYBBIGP-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	584.77
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 4-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (CID 53265039) is ethyl 4-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 4-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 4-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is C=CCn1c(SCC(=O)Nc2c(C(=O)OCC)sc(=S)n2-c2ccccc2)nc2sc3c(c2c1=O)CCC3.

What is the InChIKey of ethyl 4-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?

The InChIKey is KYMOOHPNYBBIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S4/c1-3-13-29-23(32)19-16-11-8-12-17(16)37-22(19)28-25(29)36-14-18(31)27-21-20(24(33)34-4-2)38-26(35)30(21)15-9-6-5-7-10-15/h3,5-7,9-10H,1,4,8,11-14H2,2H3,(H,27,31).

What are the key properties of ethyl 4-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?

ethyl 4-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate has a molecular weight of 584.77 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 53265039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).