3-[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-1-phenylpyrazol-3-yl]chromen-2-one

C29H18ClN3O2S — CID 4653960

IUPAC3-[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-1-phenylpyrazol-3-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1C=Cc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C29H18ClN3O2S/c30-22-13-10-19(11-14-22)25-18-36-27(31-25)15-12-21-17-33(23-7-2-1-3-8-23)32-28(21)24-16-20-6-4-5-9-26(20)35-29(24)34/h1-18H
InChIKeyCFPDQRQELCLJMG-UHFFFAOYSA-N
MW508.00 g/mol
LogP7.59
Rot. Bonds5

About 3-[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-1-phenylpyrazol-3-yl]chromen-2-one

3-[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-1-phenylpyrazol-3-yl]chromen-2-one (PubChem CID 4653960) has the molecular formula C29H18ClN3O2S and a molecular weight of 508.00 g/mol. Its IUPAC name is 3-[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-1-phenylpyrazol-3-yl]chromen-2-one.

Molecular Properties

Compound Name3-[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-1-phenylpyrazol-3-yl]chromen-2-one
PubChem CID4653960
Molecular FormulaC29H18ClN3O2S
Molecular Weight508.00 g/mol
Exact Mass507.08
IUPAC Name3-[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-1-phenylpyrazol-3-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1C=Cc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C29H18ClN3O2S/c30-22-13-10-19(11-14-22)25-18-36-27(31-25)15-12-21-17-33(23-7-2-1-3-8-23)32-28(21)24-16-20-6-4-5-9-26(20)35-29(24)34/h1-18H
InChIKeyCFPDQRQELCLJMG-UHFFFAOYSA-N
XLogP7.59
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.00
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-1-phenylpyrazol-3-yl]chromen-2-one?
The IUPAC name of 3-[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-1-phenylpyrazol-3-yl]chromen-2-one (CID 4653960) is 3-[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-1-phenylpyrazol-3-yl]chromen-2-one.
What is the SMILES notation for 3-[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-1-phenylpyrazol-3-yl]chromen-2-one?
The canonical SMILES for 3-[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-1-phenylpyrazol-3-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1C=Cc1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of 3-[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-1-phenylpyrazol-3-yl]chromen-2-one?
The InChIKey is CFPDQRQELCLJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClN3O2S/c30-22-13-10-19(11-14-22)25-18-36-27(31-25)15-12-21-17-33(23-7-2-1-3-8-23)32-28(21)24-16-20-6-4-5-9-26(20)35-29(24)34/h1-18H.
What are the key properties of 3-[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-1-phenylpyrazol-3-yl]chromen-2-one?
3-[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-1-phenylpyrazol-3-yl]chromen-2-one has a molecular weight of 508.00 g/mol, XLogP of 7.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethenyl]-1-phenylpyrazol-3-yl]chromen-2-one is sourced from PubChem (CID 4653960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).