ethyl 4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate

C27H26N4O4S4 — CID 53265213

About ethyl 4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate

ethyl 4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (PubChem CID 53265213) has the molecular formula C27H26N4O4S4 and a molecular weight of 598.80 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
• PubChem CID: 53265213
• Molecular Formula: C27H26N4O4S4
• Molecular Weight: 598.80 g/mol
• Exact Mass: 598.08
• IUPAC Name: ethyl 4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-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)CCCC3
• InChI: InChI=1S/C27H26N4O4S4/c1-3-14-30-24(33)20-17-12-8-9-13-18(17)38-23(20)29-26(30)37-15-19(32)28-22-21(25(34)35-4-2)39-27(36)31(22)16-10-6-5-7-11-16/h3,5-7,10-11H,1,4,8-9,12-15H2,2H3,(H,28,32)
• InChIKey: JHVAFLCBAQVGBK-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.80
LogP ≤ 5	6.01
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-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (CID 53265213) is ethyl 4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-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)CCCC3.

What is the InChIKey of ethyl 4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?

The InChIKey is JHVAFLCBAQVGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S4/c1-3-14-30-24(33)20-17-12-8-9-13-18(17)38-23(20)29-26(30)37-15-19(32)28-22-21(25(34)35-4-2)39-27(36)31(22)16-10-6-5-7-11-16/h3,5-7,10-11H,1,4,8-9,12-15H2,2H3,(H,28,32).

What are the key properties of ethyl 4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?

ethyl 4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate has a molecular weight of 598.80 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 53265213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).