N-[(Z)-[4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-nitrobenzamide

C20H18N4O3S — CID 44724074

IUPACN-[(Z)-[4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-nitrobenzamide
SMILESC=CCn1c(-c2ccc(C)cc2)cs/c1=N\NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H18N4O3S/c1-3-12-23-18(15-6-4-14(2)5-7-15)13-28-20(23)22-21-19(25)16-8-10-17(11-9-16)24(26)27/h3-11,13H,1,12H2,2H3,(H,21,25)/b22-20-
InChIKeyIUQVPQVCLXVYGY-XDOYNYLZSA-N
MW394.46 g/mol
LogP3.86
Rot. Bonds6

About N-[(Z)-[4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-nitrobenzamide

N-[(Z)-[4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-nitrobenzamide (PubChem CID 44724074) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-[(Z)-[4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-[4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-nitrobenzamide
PubChem CID44724074
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC NameN-[(Z)-[4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-nitrobenzamide
SMILESC=CCn1c(-c2ccc(C)cc2)cs/c1=N\NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H18N4O3S/c1-3-12-23-18(15-6-4-14(2)5-7-15)13-28-20(23)22-21-19(25)16-8-10-17(11-9-16)24(26)27/h3-11,13H,1,12H2,2H3,(H,21,25)/b22-20-
InChIKeyIUQVPQVCLXVYGY-XDOYNYLZSA-N
XLogP3.86
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[4-(4-chlorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-methylbenzamide
CID 98212283
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
N-(4-methylphenyl)-4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
CID 23731581
1-[4-[[4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]phenyl]ethanone bromide
CID 21203642
1-phenyl-3-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]urea
CID 5190245
N-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]adamantane-1-carboxamide;hydrobromide
CID 75066072
1-[[4-(4-methoxyphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-3-phenylurea
CID 4146074
N-[[4-(3-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1042549
3-[1-(4-methylphenyl)ethylideneamino]-N-(2-methylprop-2-enyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23767388
4-(4-chlorophenyl)-N-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
CID 45125372
N-(4-methylphenyl)-4-(4-nitrophenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 138392914

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-[4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-nitrobenzamide (CID 44724074) is N-[(Z)-[4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-[4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-[4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-nitrobenzamide is C=CCn1c(-c2ccc(C)cc2)cs/c1=N\NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(Z)-[4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-nitrobenzamide?
The InChIKey is IUQVPQVCLXVYGY-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-3-12-23-18(15-6-4-14(2)5-7-15)13-28-20(23)22-21-19(25)16-8-10-17(11-9-16)24(26)27/h3-11,13H,1,12H2,2H3,(H,21,25)/b22-20-.
What are the key properties of N-[(Z)-[4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-nitrobenzamide?
N-[(Z)-[4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-nitrobenzamide has a molecular weight of 394.46 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-4-nitrobenzamide is sourced from PubChem (CID 44724074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).