3-(2-chloro-4-pyridinyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide

C12H10ClN3OS — CID 71846391

IUPAC3-(2-chloro-4-pyridinyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1csc(NC(=O)C=Cc2ccnc(Cl)c2)n1
InChIInChI=1S/C12H10ClN3OS/c1-8-7-18-12(15-8)16-11(17)3-2-9-4-5-14-10(13)6-9/h2-7H,1H3,(H,15,16,17)
InChIKeyLVVIELVVQUCNLV-UHFFFAOYSA-N
MW279.75 g/mol
LogP3.15
Rot. Bonds3

About 3-(2-chloro-4-pyridinyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide

3-(2-chloro-4-pyridinyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 71846391) has the molecular formula C12H10ClN3OS and a molecular weight of 279.75 g/mol. Its IUPAC name is 3-(2-chloro-4-pyridinyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-chloro-4-pyridinyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
PubChem CID71846391
Molecular FormulaC12H10ClN3OS
Molecular Weight279.75 g/mol
Exact Mass279.02
IUPAC Name3-(2-chloro-4-pyridinyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1csc(NC(=O)C=Cc2ccnc(Cl)c2)n1
InChIInChI=1S/C12H10ClN3OS/c1-8-7-18-12(15-8)16-11(17)3-2-9-4-5-14-10(13)6-9/h2-7H,1H3,(H,15,16,17)
InChIKeyLVVIELVVQUCNLV-UHFFFAOYSA-N
XLogP3.15
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-3-(4-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 898821
(Z)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 2288778
(E)-3-(2-chlorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 2679319
N-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 878259
(E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 17361581
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 26362707
3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4586073
(E)-3-(5-bromofuran-2-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 40650766
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 5071825
(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-phenylprop-2-enamide
CID 24632450
(E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 108768245
ethyl 2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 3351926

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-pyridinyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-(2-chloro-4-pyridinyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide (CID 71846391) is 3-(2-chloro-4-pyridinyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(2-chloro-4-pyridinyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-(2-chloro-4-pyridinyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide is Cc1csc(NC(=O)C=Cc2ccnc(Cl)c2)n1.
What is the InChIKey of 3-(2-chloro-4-pyridinyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is LVVIELVVQUCNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3OS/c1-8-7-18-12(15-8)16-11(17)3-2-9-4-5-14-10(13)6-9/h2-7H,1H3,(H,15,16,17).
What are the key properties of 3-(2-chloro-4-pyridinyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide?
3-(2-chloro-4-pyridinyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 279.75 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-pyridinyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 71846391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).