2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-oxopropanenitrile

C17H9BrClN3OS — CID 32627234

IUPAC2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)nc1)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C17H9BrClN3OS/c18-12-4-1-10(2-5-12)14-9-24-17(22-14)13(7-20)16(23)11-3-6-15(19)21-8-11/h1-6,8-9,13H
InChIKeyGXEDRZWFHTXSJI-UHFFFAOYSA-N
MW418.70 g/mol
LogP5.11
Rot. Bonds4

About 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-oxopropanenitrile

2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-oxopropanenitrile (PubChem CID 32627234) has the molecular formula C17H9BrClN3OS and a molecular weight of 418.70 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-oxopropanenitrile
PubChem CID32627234
Molecular FormulaC17H9BrClN3OS
Molecular Weight418.70 g/mol
Exact Mass416.93
IUPAC Name2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)nc1)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C17H9BrClN3OS/c18-12-4-1-10(2-5-12)14-9-24-17(22-14)13(7-20)16(23)11-3-6-15(19)21-8-11/h1-6,8-9,13H
InChIKeyGXEDRZWFHTXSJI-UHFFFAOYSA-N
XLogP5.11
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.70
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-oxopropanenitrile?
The IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-oxopropanenitrile (CID 32627234) is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-oxopropanenitrile?
The canonical SMILES for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-oxopropanenitrile is N#CC(C(=O)c1ccc(Cl)nc1)c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-oxopropanenitrile?
The InChIKey is GXEDRZWFHTXSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrClN3OS/c18-12-4-1-10(2-5-12)14-9-24-17(22-14)13(7-20)16(23)11-3-6-15(19)21-8-11/h1-6,8-9,13H.
What are the key properties of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-oxopropanenitrile?
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-oxopropanenitrile has a molecular weight of 418.70 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(6-chloro-3-pyridinyl)-3-oxopropanenitrile is sourced from PubChem (CID 32627234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).