4-[[4-(4-cyclohexylphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C33H35N5OS — CID 23995758

IUPAC4-[[4-(4-cyclohexylphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=c2\scc(-c3ccc(C4CCCCC4)cc3)n2CCc2ccccn2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C33H35N5OS/c1-24-31(32(39)38(36(24)2)29-14-7-4-8-15-29)35-33-37(22-20-28-13-9-10-21-34-28)30(23-40-33)27-18-16-26(17-19-27)25-11-5-3-6-12-25/h4,7-10,13-19,21,23,25H,3,5-6,11-12,20,22H2,1-2H3/b35-33-
InChIKeyMOZROAHOVYDTPL-OAPYJULQSA-N
MW549.74 g/mol
LogP6.93
Rot. Bonds7

About 4-[[4-(4-cyclohexylphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[4-(4-cyclohexylphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23995758) has the molecular formula C33H35N5OS and a molecular weight of 549.74 g/mol. Its IUPAC name is 4-[[4-(4-cyclohexylphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[4-(4-cyclohexylphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID23995758
Molecular FormulaC33H35N5OS
Molecular Weight549.74 g/mol
Exact Mass549.26
IUPAC Name4-[[4-(4-cyclohexylphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=c2\scc(-c3ccc(C4CCCCC4)cc3)n2CCc2ccccn2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C33H35N5OS/c1-24-31(32(39)38(36(24)2)29-14-7-4-8-15-29)35-33-37(22-20-28-13-9-10-21-34-28)30(23-40-33)27-18-16-26(17-19-27)25-11-5-3-6-12-25/h4,7-10,13-19,21,23,25H,3,5-6,11-12,20,22H2,1-2H3/b35-33-
InChIKeyMOZROAHOVYDTPL-OAPYJULQSA-N
XLogP6.93
TPSA57.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.74
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-cyclohexylphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[4-(4-cyclohexylphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23995758) is 4-[[4-(4-cyclohexylphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[4-(4-cyclohexylphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[4-(4-cyclohexylphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=c2\scc(-c3ccc(C4CCCCC4)cc3)n2CCc2ccccn2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[4-(4-cyclohexylphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is MOZROAHOVYDTPL-OAPYJULQSA-N. The full InChI is InChI=1S/C33H35N5OS/c1-24-31(32(39)38(36(24)2)29-14-7-4-8-15-29)35-33-37(22-20-28-13-9-10-21-34-28)30(23-40-33)27-18-16-26(17-19-27)25-11-5-3-6-12-25/h4,7-10,13-19,21,23,25H,3,5-6,11-12,20,22H2,1-2H3/b35-33-.
What are the key properties of 4-[[4-(4-cyclohexylphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[4-(4-cyclohexylphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 549.74 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-cyclohexylphenyl)-3-(2-pyridin-2-ylethyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23995758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).