(1S,9R)-11-(4-amino-3-methyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C16H18N4O2S2 — CID 29147687

About (1S,9R)-11-(4-amino-3-methyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-(4-amino-3-methyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 29147687) has the molecular formula C16H18N4O2S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is (1S,9R)-11-(4-amino-3-methyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1S,9R)-11-(4-amino-3-methyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 29147687
• Molecular Formula: C16H18N4O2S2
• Molecular Weight: 362.48 g/mol
• Exact Mass: 362.09
• IUPAC Name: (1S,9R)-11-(4-amino-3-methyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: Cn1c(N)c(C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)sc1=S
• InChI: InChI=1S/C16H18N4O2S2/c1-18-14(17)13(24-16(18)23)15(22)19-6-9-5-10(8-19)11-3-2-4-12(21)20(11)7-9/h2-4,9-10H,5-8,17H2,1H3/t9-,10+/m1/s1
• InChIKey: VEFKGBKQCVDHFH-ZJUUUORDSA-N
• XLogP: 1.82
• TPSA: 73.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.48
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-(4-amino-3-methyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1S,9R)-11-(4-amino-3-methyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 29147687) is (1S,9R)-11-(4-amino-3-methyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1S,9R)-11-(4-amino-3-methyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1S,9R)-11-(4-amino-3-methyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cn1c(N)c(C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)sc1=S.

What is the InChIKey of (1S,9R)-11-(4-amino-3-methyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is VEFKGBKQCVDHFH-ZJUUUORDSA-N. The full InChI is InChI=1S/C16H18N4O2S2/c1-18-14(17)13(24-16(18)23)15(22)19-6-9-5-10(8-19)11-3-2-4-12(21)20(11)7-9/h2-4,9-10H,5-8,17H2,1H3/t9-,10+/m1/s1.

What are the key properties of (1S,9R)-11-(4-amino-3-methyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1S,9R)-11-(4-amino-3-methyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 362.48 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R)-11-(4-amino-3-methyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 29147687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).