2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile

C30H17ClN4O2S — CID 4710561

IUPAC2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile
SMILESN#CC(=Cc1cn(-c2ccccc2)nc1-c1ccccc1)c1nc(-c2cc3cc(Cl)ccc3oc2=O)cs1
InChIInChI=1S/C30H17ClN4O2S/c31-23-11-12-27-20(14-23)15-25(30(36)37-27)26-18-38-29(33-26)21(16-32)13-22-17-35(24-9-5-2-6-10-24)34-28(22)19-7-3-1-4-8-19/h1-15,17-18H
InChIKeyPTVYSKHXEGYKIJ-UHFFFAOYSA-N
MW533.01 g/mol
LogP7.49
Rot. Bonds5

About 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile

2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile (PubChem CID 4710561) has the molecular formula C30H17ClN4O2S and a molecular weight of 533.01 g/mol. Its IUPAC name is 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile
PubChem CID4710561
Molecular FormulaC30H17ClN4O2S
Molecular Weight533.01 g/mol
Exact Mass532.08
IUPAC Name2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile
SMILESN#CC(=Cc1cn(-c2ccccc2)nc1-c1ccccc1)c1nc(-c2cc3cc(Cl)ccc3oc2=O)cs1
InChIInChI=1S/C30H17ClN4O2S/c31-23-11-12-27-20(14-23)15-25(30(36)37-27)26-18-38-29(33-26)21(16-32)13-22-17-35(24-9-5-2-6-10-24)34-28(22)19-7-3-1-4-8-19/h1-15,17-18H
InChIKeyPTVYSKHXEGYKIJ-UHFFFAOYSA-N
XLogP7.49
TPSA84.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.01
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile?
The IUPAC name of 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile (CID 4710561) is 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile?
The canonical SMILES for 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile is N#CC(=Cc1cn(-c2ccccc2)nc1-c1ccccc1)c1nc(-c2cc3cc(Cl)ccc3oc2=O)cs1.
What is the InChIKey of 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile?
The InChIKey is PTVYSKHXEGYKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17ClN4O2S/c31-23-11-12-27-20(14-23)15-25(30(36)37-27)26-18-38-29(33-26)21(16-32)13-22-17-35(24-9-5-2-6-10-24)34-28(22)19-7-3-1-4-8-19/h1-15,17-18H.
What are the key properties of 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile?
2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile has a molecular weight of 533.01 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 4710561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).