N-[(E)-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-methylbenzamide

C20H18ClN3OS — CID 98212283

IUPACN-[(E)-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-methylbenzamide
SMILESC=CCn1c(-c2ccc(Cl)cc2)cs/c1=N/NC(=O)c1ccc(C)cc1
InChIInChI=1S/C20H18ClN3OS/c1-3-12-24-18(15-8-10-17(21)11-9-15)13-26-20(24)23-22-19(25)16-6-4-14(2)5-7-16/h3-11,13H,1,12H2,2H3,(H,22,25)/b23-20+
InChIKeyHSANLEFLJSHHJC-BSYVCWPDSA-N
MW383.90 g/mol
LogP4.61
Rot. Bonds5

About N-[(E)-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-methylbenzamide

N-[(E)-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-methylbenzamide (PubChem CID 98212283) has the molecular formula C20H18ClN3OS and a molecular weight of 383.90 g/mol. Its IUPAC name is N-[(E)-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-methylbenzamide
PubChem CID98212283
Molecular FormulaC20H18ClN3OS
Molecular Weight383.90 g/mol
Exact Mass383.09
IUPAC NameN-[(E)-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-methylbenzamide
SMILESC=CCn1c(-c2ccc(Cl)cc2)cs/c1=N/NC(=O)c1ccc(C)cc1
InChIInChI=1S/C20H18ClN3OS/c1-3-12-24-18(15-8-10-17(21)11-9-15)13-26-20(24)23-22-19(25)16-6-4-14(2)5-7-16/h3-11,13H,1,12H2,2H3,(H,22,25)/b23-20+
InChIKeyHSANLEFLJSHHJC-BSYVCWPDSA-N
XLogP4.61
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-nitrobenzamide
CID 44724074
4-bromo-N-[(E)-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide;hydrobromide
CID 66557607
4-bromo-N-[(Z)-[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide bromide
CID 21203055
4-(4-chlorophenyl)-N-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
CID 45125372
N-[(E)-[4-(4-chlorophenyl)-3-ethyl-1,3-thiazol-2-ylidene]amino]furan-2-carboxamide
CID 10315697
N-[[3-(2-chloroacetyl)-4-(4-chlorophenyl)-1,3-thiazol-2-ylidene]amino]benzamide
CID 1498089
1-phenyl-3-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]urea
CID 5190245
1-[[4-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-3-phenylurea
CID 4146074
N-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]adamantane-1-carboxamide;hydrobromide
CID 75066072
[(Z)-[3-butyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]amino]urea
CID 15496669
4-(4-methylphenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide
CID 21176725
4-phenyl-3-prop-2-enyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine
CID 5167345

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-methylbenzamide?
The IUPAC name of N-[(E)-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-methylbenzamide (CID 98212283) is N-[(E)-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-methylbenzamide.
What is the SMILES notation for N-[(E)-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-methylbenzamide?
The canonical SMILES for N-[(E)-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-methylbenzamide is C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N/NC(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(E)-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-methylbenzamide?
The InChIKey is HSANLEFLJSHHJC-BSYVCWPDSA-N. The full InChI is InChI=1S/C20H18ClN3OS/c1-3-12-24-18(15-8-10-17(21)11-9-15)13-26-20(24)23-22-19(25)16-6-4-14(2)5-7-16/h3-11,13H,1,12H2,2H3,(H,22,25)/b23-20+.
What are the key properties of N-[(E)-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-methylbenzamide?
N-[(E)-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-methylbenzamide has a molecular weight of 383.90 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-methylbenzamide is sourced from PubChem (CID 98212283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).