5-(6-chloro-3-pyridinyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopent-4-enenitrile

C14H10ClN3OS — CID 71907469

IUPAC5-(6-chloro-3-pyridinyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopent-4-enenitrile
SMILESCc1csc(C(C#N)C(=O)C=Cc2ccc(Cl)nc2)n1
InChIInChI=1S/C14H10ClN3OS/c1-9-8-20-14(18-9)11(6-16)12(19)4-2-10-3-5-13(15)17-7-10/h2-5,7-8,11H,1H3
InChIKeyLKNHHAFPHHVBGO-UHFFFAOYSA-N
MW303.77 g/mol
LogP3.39
Rot. Bonds4

About 5-(6-chloro-3-pyridinyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopent-4-enenitrile

5-(6-chloro-3-pyridinyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopent-4-enenitrile (PubChem CID 71907469) has the molecular formula C14H10ClN3OS and a molecular weight of 303.77 g/mol. Its IUPAC name is 5-(6-chloro-3-pyridinyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopent-4-enenitrile.

Molecular Properties

Compound Name5-(6-chloro-3-pyridinyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopent-4-enenitrile
PubChem CID71907469
Molecular FormulaC14H10ClN3OS
Molecular Weight303.77 g/mol
Exact Mass303.02
IUPAC Name5-(6-chloro-3-pyridinyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopent-4-enenitrile
SMILESCc1csc(C(C#N)C(=O)C=Cc2ccc(Cl)nc2)n1
InChIInChI=1S/C14H10ClN3OS/c1-9-8-20-14(18-9)11(6-16)12(19)4-2-10-3-5-13(15)17-7-10/h2-5,7-8,11H,1H3
InChIKeyLKNHHAFPHHVBGO-UHFFFAOYSA-N
XLogP3.39
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-3-(2-methyl-thiazol-4-ylethynyl)-pyridine
CID 11637242
3-(4-Chlorophenyl)-1-[4-methyl-2-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-5-yl]prop-2-en-1-one
CID 3810538
(E)-3-(4-chlorophenyl)-1-[4-methyl-2-(1-methylpyridin-1-ium-3-yl)-1,3-thiazol-5-yl]prop-2-en-1-one
CID 5929134
Sbb062309
CID 1485005
4-[2-(5-Chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole
CID 16662329
2-(4-Methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile
CID 664967
2-Chloro-5-[(2-methyl-4-thiazolyl)ethynyl]pyridine
CID 11564911
1-[4-Methyl-2-(pyridin-3-yl)-1,3-thiazol-5-yl]ethan-1-one hydrochloride
CID 47002597
(2E)-3-(4-chlorophenyl)-1-[4-methyl-2-(pyridin-3-yl)-1,3-thiazol-5-yl]prop-2-en-1-one
CID 71654366
S-(4-chlorophenyl) 2-pyridin-3-yl-1,3-thiazole-4-carbothioate
CID 2824240
3-(2-(Cyclopentylsulfanyl)pyridin-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopropanenitrile
CID 72015016
(2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-pyridin-4-ylpropanenitrile
CID 2040458

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-3-pyridinyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopent-4-enenitrile?
The IUPAC name of 5-(6-chloro-3-pyridinyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopent-4-enenitrile (CID 71907469) is 5-(6-chloro-3-pyridinyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopent-4-enenitrile.
What is the SMILES notation for 5-(6-chloro-3-pyridinyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopent-4-enenitrile?
The canonical SMILES for 5-(6-chloro-3-pyridinyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopent-4-enenitrile is Cc1csc(C(C#N)C(=O)C=Cc2ccc(Cl)nc2)n1.
What is the InChIKey of 5-(6-chloro-3-pyridinyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopent-4-enenitrile?
The InChIKey is LKNHHAFPHHVBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3OS/c1-9-8-20-14(18-9)11(6-16)12(19)4-2-10-3-5-13(15)17-7-10/h2-5,7-8,11H,1H3.
What are the key properties of 5-(6-chloro-3-pyridinyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopent-4-enenitrile?
5-(6-chloro-3-pyridinyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopent-4-enenitrile has a molecular weight of 303.77 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-3-pyridinyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopent-4-enenitrile is sourced from PubChem (CID 71907469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).