3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-2-ol

C24H21ClN4O2S — CID 155486773

IUPAC3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-2-ol
SMILESCOc1cc2c3c(c1)c(/N=N/c1nc(-c4ccc(Cl)cc4)cs1)c(O)n3C(C)(C)C=C2C
InChIInChI=1S/C24H21ClN4O2S/c1-13-11-24(2,3)29-21-17(13)9-16(31-4)10-18(21)20(22(29)30)27-28-23-26-19(12-32-23)14-5-7-15(25)8-6-14/h5-12,30H,1-4H3/b28-27+
InChIKeyJEPZQUYNOOHYRS-BYYHNAKLSA-N
MW464.98 g/mol
LogP7.70
Rot. Bonds4

About 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-2-ol

3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-2-ol (PubChem CID 155486773) has the molecular formula C24H21ClN4O2S and a molecular weight of 464.98 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-2-ol.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-2-ol
PubChem CID155486773
Molecular FormulaC24H21ClN4O2S
Molecular Weight464.98 g/mol
Exact Mass464.11
IUPAC Name3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-2-ol
SMILESCOc1cc2c3c(c1)c(/N=N/c1nc(-c4ccc(Cl)cc4)cs1)c(O)n3C(C)(C)C=C2C
InChIInChI=1S/C24H21ClN4O2S/c1-13-11-24(2,3)29-21-17(13)9-16(31-4)10-18(21)20(22(29)30)27-28-23-26-19(12-32-23)14-5-7-15(25)8-6-14/h5-12,30H,1-4H3/b28-27+
InChIKeyJEPZQUYNOOHYRS-BYYHNAKLSA-N
XLogP7.70
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.98
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-fluoro-9,11,11-trimethyl-9-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-ol
CID 171038452
3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]diazenyl]-5-nitro-1H-indol-2-ol
CID 176514028
4-(4-chlorophenyl)-N-[(Z)-1-(4,5-dimethoxy-2-methylphenyl)ethylideneamino]-1,3-thiazol-2-amine
CID 6114841
4-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)quinoline
CID 11100859
3-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]diazenyl]-5,7-dimethyl-1H-indol-2-ol
CID 155518475
1-(4-chlorophenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-6-methyl-4-oxopyridazine-3-carboxamide
CID 27668806
1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 22308209
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]guanidine;hydrochloride
CID 24854747
4-(4-chlorophenyl)-2-[(3R)-5-methyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole
CID 41087916
N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-methoxybenzohydrazide
CID 1497726
6-chloro-2-(4-chlorophenyl)-4-(4-methoxyphenyl)quinoline
CID 12026464
2-chloro-4-phenyl-1,3-thiazole;3-methoxybicyclo[3.1.0]hexa-1(6),2,4-triene
CID 21409028

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-2-ol?
The IUPAC name of 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-2-ol (CID 155486773) is 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-2-ol.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-2-ol?
The canonical SMILES for 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-2-ol is COc1cc2c3c(c1)c(/N=N/c1nc(-c4ccc(Cl)cc4)cs1)c(O)n3C(C)(C)C=C2C.
What is the InChIKey of 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-2-ol?
The InChIKey is JEPZQUYNOOHYRS-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H21ClN4O2S/c1-13-11-24(2,3)29-21-17(13)9-16(31-4)10-18(21)20(22(29)30)27-28-23-26-19(12-32-23)14-5-7-15(25)8-6-14/h5-12,30H,1-4H3/b28-27+.
What are the key properties of 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-2-ol?
3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-2-ol has a molecular weight of 464.98 g/mol, XLogP of 7.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]diazenyl]-6-methoxy-9,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaen-2-ol is sourced from PubChem (CID 155486773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).