(14R)-14-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

C16H12ClN5OS — CID 95132771

IUPAC(14R)-14-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
SMILESO=C1C[C@@H](c2c(Cl)nc3sccn23)c2c(nc3ccccn23)CN1
InChIInChI=1S/C16H12ClN5OS/c17-15-14(22-5-6-24-16(22)20-15)9-7-12(23)18-8-10-13(9)21-4-2-1-3-11(21)19-10/h1-6,9H,7-8H2,(H,18,23)/t9-/m1/s1
InChIKeyYFQWCTTVUQPXST-SECBINFHSA-N
MW357.83 g/mol
LogP2.85
Rot. Bonds1

About (14R)-14-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

(14R)-14-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one (PubChem CID 95132771) has the molecular formula C16H12ClN5OS and a molecular weight of 357.83 g/mol. Its IUPAC name is (14R)-14-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one.

Molecular Properties

Compound Name(14R)-14-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
PubChem CID95132771
Molecular FormulaC16H12ClN5OS
Molecular Weight357.83 g/mol
Exact Mass357.05
IUPAC Name(14R)-14-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
SMILESO=C1C[C@@H](c2c(Cl)nc3sccn23)c2c(nc3ccccn23)CN1
InChIInChI=1S/C16H12ClN5OS/c17-15-14(22-5-6-24-16(22)20-15)9-7-12(23)18-8-10-13(9)21-4-2-1-3-11(21)19-10/h1-6,9H,7-8H2,(H,18,23)/t9-/m1/s1
InChIKeyYFQWCTTVUQPXST-SECBINFHSA-N
XLogP2.85
TPSA63.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.83
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(13S)-13-(2-methyl-4-pyrazol-1-ylphenyl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
CID 95149219
13-(8-hydroxyquinolin-2-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
CID 50971489
14-(5-chloro-2,4-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 50960349
14-(3-methylimidazo[1,5-a]pyridin-1-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 56863575
(13R)-13-[3-(2-methylphenyl)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
CID 95136086
(13S)-13-[4-(diethylamino)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
CID 95121544
(14S)-14-(6-methoxy-3-pyridinyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95120911
(14R)-14-(5-chloro-2,3-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95143649
(14S)-14-(4-chloro-1-methylindazol-3-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95124777
(4S)-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887288
14-(3-hydroxy-4-methoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 50951377
(14R)-14-[5-(3-chlorophenyl)furan-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one
CID 95147653

Frequently Asked Questions

What is the IUPAC name of (14R)-14-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
The IUPAC name of (14R)-14-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one (CID 95132771) is (14R)-14-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one.
What is the SMILES notation for (14R)-14-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
The canonical SMILES for (14R)-14-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one is O=C1C[C@@H](c2c(Cl)nc3sccn23)c2c(nc3ccccn23)CN1.
What is the InChIKey of (14R)-14-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
The InChIKey is YFQWCTTVUQPXST-SECBINFHSA-N. The full InChI is InChI=1S/C16H12ClN5OS/c17-15-14(22-5-6-24-16(22)20-15)9-7-12(23)18-8-10-13(9)21-4-2-1-3-11(21)19-10/h1-6,9H,7-8H2,(H,18,23)/t9-/m1/s1.
What are the key properties of (14R)-14-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one?
(14R)-14-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one has a molecular weight of 357.83 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-14-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one is sourced from PubChem (CID 95132771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).