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

C14H10N2OS — CID 71881380

IUPACN-(3-ethynylphenyl)-3-(1,3-thiazol-4-yl)prop-2-enamide
SMILESC#Cc1cccc(NC(=O)C=Cc2cscn2)c1
InChIInChI=1S/C14H10N2OS/c1-2-11-4-3-5-12(8-11)16-14(17)7-6-13-9-18-10-15-13/h1,3-10H,(H,16,17)
InChIKeyWKXFHGUDQOSQJY-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.78
Rot. Bonds3

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

N-(3-ethynylphenyl)-3-(1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 71881380) has the molecular formula C14H10N2OS and a molecular weight of 254.31 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-3-(1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-3-(1,3-thiazol-4-yl)prop-2-enamide
PubChem CID71881380
Molecular FormulaC14H10N2OS
Molecular Weight254.31 g/mol
Exact Mass254.05
IUPAC NameN-(3-ethynylphenyl)-3-(1,3-thiazol-4-yl)prop-2-enamide
SMILESC#Cc1cccc(NC(=O)C=Cc2cscn2)c1
InChIInChI=1S/C14H10N2OS/c1-2-11-4-3-5-12(8-11)16-14(17)7-6-13-9-18-10-15-13/h1,3-10H,(H,16,17)
InChIKeyWKXFHGUDQOSQJY-UHFFFAOYSA-N
XLogP2.78
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-bromophenyl)-N-(3-ethynylphenyl)prop-2-enamide
CID 24676268
(Z)-N-(4-pyrimidin-2-yloxyphenyl)-3-(1,3-thiazol-4-yl)prop-2-enamide
CID 97462495
(E)-N-(3-ethynylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 75402487
(E)-3-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)prop-2-enamide
CID 30779152
(E)-N-(3-ethynylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 51330036
(E)-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 55993599
1-(3-ethynylphenyl)-3-[(3-ethynylphenyl)carbamothioylamino]thiourea
CID 2824659
(Z)-N-[4-(4-methylpyrimidin-2-yl)phenyl]-3-(1,3-thiazol-4-yl)prop-2-enamide
CID 97359898
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
(E)-N-methoxy-3-(1,3-thiazol-4-yl)prop-2-enamide
CID 131247757
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(3-ethynylphenyl)prop-2-enamide
CID 46584982
N-(3-ethynylphenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 47443678

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-3-(1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of N-(3-ethynylphenyl)-3-(1,3-thiazol-4-yl)prop-2-enamide (CID 71881380) is N-(3-ethynylphenyl)-3-(1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for N-(3-ethynylphenyl)-3-(1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for N-(3-ethynylphenyl)-3-(1,3-thiazol-4-yl)prop-2-enamide is C#Cc1cccc(NC(=O)C=Cc2cscn2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-3-(1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is WKXFHGUDQOSQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2OS/c1-2-11-4-3-5-12(8-11)16-14(17)7-6-13-9-18-10-15-13/h1,3-10H,(H,16,17).
What are the key properties of N-(3-ethynylphenyl)-3-(1,3-thiazol-4-yl)prop-2-enamide?
N-(3-ethynylphenyl)-3-(1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 254.31 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-3-(1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 71881380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).