ethyl 2-[2-[[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate

C22H19ClN6O4S2 — CID 16859922

About ethyl 2-[2-[[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 16859922) has the molecular formula C22H19ClN6O4S2 and a molecular weight of 531.02 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 16859922
• Molecular Formula: C22H19ClN6O4S2
• Molecular Weight: 531.02 g/mol
• Exact Mass: 530.06
• IUPAC Name: ethyl 2-[2-[[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NC(=O)CC2CSc3nc4c(cnn4-c4cccc(Cl)c4)c(=O)n32)n1
• InChI: InChI=1S/C22H19ClN6O4S2/c1-2-33-18(31)7-13-10-34-21(25-13)26-17(30)8-15-11-35-22-27-19-16(20(32)28(15)22)9-24-29(19)14-5-3-4-12(23)6-14/h3-6,9-10,15H,2,7-8,11H2,1H3,(H,25,26,30)
• InChIKey: RULLVTMBBGWWRN-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 121.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.02
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 16859922) is ethyl 2-[2-[[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CC2CSc3nc4c(cnn4-c4cccc(Cl)c4)c(=O)n32)n1.

What is the InChIKey of ethyl 2-[2-[[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?

The InChIKey is RULLVTMBBGWWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O4S2/c1-2-33-18(31)7-13-10-34-21(25-13)26-17(30)8-15-11-35-22-27-19-16(20(32)28(15)22)9-24-29(19)14-5-3-4-12(23)6-14/h3-6,9-10,15H,2,7-8,11H2,1H3,(H,25,26,30).

What are the key properties of ethyl 2-[2-[[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 531.02 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 16859922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).