N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide

C19H18N6O2S2 — CID 16861047

About N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide

N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide (PubChem CID 16861047) has the molecular formula C19H18N6O2S2 and a molecular weight of 426.53 g/mol. Its IUPAC name is N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide.

Molecular Properties

• Compound Name: N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
• PubChem CID: 16861047
• Molecular Formula: C19H18N6O2S2
• Molecular Weight: 426.53 g/mol
• Exact Mass: 426.09
• IUPAC Name: N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
• SMILES: Cc1ccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)NC2=NCCS2)cc1
• InChI: InChI=1S/C19H18N6O2S2/c1-11-2-4-12(5-3-11)25-16-14(9-21-25)17(27)24-13(10-29-19(24)23-16)8-15(26)22-18-20-6-7-28-18/h2-5,9,13H,6-8,10H2,1H3,(H,20,22,26)
• InChIKey: SWIISDDQCZGMAM-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.53
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?

The IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide (CID 16861047) is N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide.

What is the SMILES notation for N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?

The canonical SMILES for N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide is Cc1ccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)NC2=NCCS2)cc1.

What is the InChIKey of N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?

The InChIKey is SWIISDDQCZGMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S2/c1-11-2-4-12(5-3-11)25-16-14(9-21-25)17(27)24-13(10-29-19(24)23-16)8-15(26)22-18-20-6-7-28-18/h2-5,9,13H,6-8,10H2,1H3,(H,20,22,26).

What are the key properties of N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?

N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide has a molecular weight of 426.53 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide is sourced from PubChem (CID 16861047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).