N-[4-(2,4-dimethylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzamide

C21H20N2OS — CID 118389702

IUPACN-[4-(2,4-dimethylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzamide
SMILESC=CCn1c(-c2ccc(C)cc2C)cs/c1=N\C(=O)c1ccccc1
InChIInChI=1S/C21H20N2OS/c1-4-12-23-19(18-11-10-15(2)13-16(18)3)14-25-21(23)22-20(24)17-8-6-5-7-9-17/h4-11,13-14H,1,12H2,2-3H3/b22-21-
InChIKeySIUZEXLYAABLCJ-DQRAZIAOSA-N
MW348.47 g/mol
LogP4.76
Rot. Bonds4

About N-[4-(2,4-dimethylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzamide

N-[4-(2,4-dimethylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzamide (PubChem CID 118389702) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is N-[4-(2,4-dimethylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzamide.

Molecular Properties

Compound NameN-[4-(2,4-dimethylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzamide
PubChem CID118389702
Molecular FormulaC21H20N2OS
Molecular Weight348.47 g/mol
Exact Mass348.13
IUPAC NameN-[4-(2,4-dimethylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzamide
SMILESC=CCn1c(-c2ccc(C)cc2C)cs/c1=N\C(=O)c1ccccc1
InChIInChI=1S/C21H20N2OS/c1-4-12-23-19(18-11-10-15(2)13-16(18)3)14-25-21(23)22-20(24)17-8-6-5-7-9-17/h4-11,13-14H,1,12H2,2-3H3/b22-21-
InChIKeySIUZEXLYAABLCJ-DQRAZIAOSA-N
XLogP4.76
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethyl-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide
CID 9103925
N-(3,4-dimethyl-2-thiazolylidene)benzamide
CID 900891
N-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)benzamide
CID 12514894
N-(5-tert-butyl-3-(cyclopropylmethyl)-4-methylthiazol-2(3H)-ylidene)-3-methylbenzamide
CID 44443141
Tumor metastasis blocker 5k
CID 71528723
N-[4-(2,4-dimethylphenyl)-3-hexyl-1,3-thiazol-2-ylidene]benzamide
CID 73669178
N-[4-(2,4-dimethylphenyl)-3-dodecyl-1,3-thiazol-2-ylidene]benzamide
CID 73669179
N-(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)benzamide
CID 73669182
N-[4-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-1,3-thiazol-2-ylidene]benzamide
CID 73669851
N-(3,5-dimethyl-4-phenyl-1,3-thiazol-2-ylidene)benzamide
CID 73669853
N-[4-(4-fluorophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]benzamide
CID 73669854
N-[4-(2,4-dimethylphenyl)-3-propyl-1,3-thiazol-2-ylidene]benzamide
CID 73671654

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dimethylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzamide?
The IUPAC name of N-[4-(2,4-dimethylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzamide (CID 118389702) is N-[4-(2,4-dimethylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzamide.
What is the SMILES notation for N-[4-(2,4-dimethylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzamide?
The canonical SMILES for N-[4-(2,4-dimethylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzamide is C=CCn1c(-c2ccc(C)cc2C)cs/c1=N\C(=O)c1ccccc1.
What is the InChIKey of N-[4-(2,4-dimethylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzamide?
The InChIKey is SIUZEXLYAABLCJ-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H20N2OS/c1-4-12-23-19(18-11-10-15(2)13-16(18)3)14-25-21(23)22-20(24)17-8-6-5-7-9-17/h4-11,13-14H,1,12H2,2-3H3/b22-21-.
What are the key properties of N-[4-(2,4-dimethylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzamide?
N-[4-(2,4-dimethylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzamide has a molecular weight of 348.47 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dimethylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzamide is sourced from PubChem (CID 118389702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).