3-(4-methylsulfanylphenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enamide

C18H15N3OS2 — CID 5126698

IUPAC3-(4-methylsulfanylphenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCSc1ccc(C=CC(=O)Nc2nc(-c3ccncc3)cs2)cc1
InChIInChI=1S/C18H15N3OS2/c1-23-15-5-2-13(3-6-15)4-7-17(22)21-18-20-16(12-24-18)14-8-10-19-11-9-14/h2-12H,1H3,(H,20,21,22)
InChIKeyBTJHNZRILDGEHS-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.58
Rot. Bonds5

About 3-(4-methylsulfanylphenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enamide

3-(4-methylsulfanylphenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 5126698) has the molecular formula C18H15N3OS2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enamide
PubChem CID5126698
Molecular FormulaC18H15N3OS2
Molecular Weight353.47 g/mol
Exact Mass353.07
IUPAC Name3-(4-methylsulfanylphenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCSc1ccc(C=CC(=O)Nc2nc(-c3ccncc3)cs2)cc1
InChIInChI=1S/C18H15N3OS2/c1-23-15-5-2-13(3-6-15)4-7-17(22)21-18-20-16(12-24-18)14-8-10-19-11-9-14/h2-12H,1H3,(H,20,21,22)
InChIKeyBTJHNZRILDGEHS-UHFFFAOYSA-N
XLogP4.58
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-acetamidophenyl)-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 98674905
(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide
CID 87722661
4-methylsulfanyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
CID 22581409
(Z)-3-(4-prop-2-enoxyphenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 87722103
(E)-N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 8502228
3-(4-methoxyphenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2790166
3-(4-fluorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4188807
(E)-3-(4-fluorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 6031986
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 4259251
(Z)-3-(4-bromophenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 87722892
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4657043
(E)-3-(4-chlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 6075904

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-(4-methylsulfanylphenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enamide (CID 5126698) is 3-(4-methylsulfanylphenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-(4-methylsulfanylphenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enamide is CSc1ccc(C=CC(=O)Nc2nc(-c3ccncc3)cs2)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is BTJHNZRILDGEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS2/c1-23-15-5-2-13(3-6-15)4-7-17(22)21-18-20-16(12-24-18)14-8-10-19-11-9-14/h2-12H,1H3,(H,20,21,22).
What are the key properties of 3-(4-methylsulfanylphenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enamide?
3-(4-methylsulfanylphenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 353.47 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 5126698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).