2-(4-chlorophenyl)-3-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

C24H17ClN4O2S2 — CID 59025880

IUPAC2-(4-chlorophenyl)-3-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESCc1nc(-c2cccs2)sc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClN4O2S2/c1-14-20(33-21(27-14)19-3-2-12-32-19)23(31)29-11-10-28-22(30)17-8-9-26-13-18(17)24(28,29)15-4-6-16(25)7-5-15/h2-9,12-13H,10-11H2,1H3
InChIKeyRUSMLOMBGMHGKZ-UHFFFAOYSA-N
MW493.01 g/mol
LogP5.04
Rot. Bonds3

About 2-(4-chlorophenyl)-3-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

2-(4-chlorophenyl)-3-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (PubChem CID 59025880) has the molecular formula C24H17ClN4O2S2 and a molecular weight of 493.01 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
PubChem CID59025880
Molecular FormulaC24H17ClN4O2S2
Molecular Weight493.01 g/mol
Exact Mass492.05
IUPAC Name2-(4-chlorophenyl)-3-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESCc1nc(-c2cccs2)sc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClN4O2S2/c1-14-20(33-21(27-14)19-3-2-12-32-19)23(31)29-11-10-28-22(30)17-8-9-26-13-18(17)24(28,29)15-4-6-16(25)7-5-15/h2-9,12-13H,10-11H2,1H3
InChIKeyRUSMLOMBGMHGKZ-UHFFFAOYSA-N
XLogP5.04
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.01
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-chlorophenyl)-3-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The IUPAC name of 2-(4-chlorophenyl)-3-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (CID 59025880) is 2-(4-chlorophenyl)-3-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is Cc1nc(-c2cccs2)sc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The InChIKey is RUSMLOMBGMHGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4O2S2/c1-14-20(33-21(27-14)19-3-2-12-32-19)23(31)29-11-10-28-22(30)17-8-9-26-13-18(17)24(28,29)15-4-6-16(25)7-5-15/h2-9,12-13H,10-11H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
2-(4-chlorophenyl)-3-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one has a molecular weight of 493.01 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is sourced from PubChem (CID 59025880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).