N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide

C20H17N3O3S — CID 5253857

IUPACN-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1ccc(C)c(-c2csc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)n2)c1
InChIInChI=1S/C20H17N3O3S/c1-13-3-4-14(2)17(11-13)18-12-27-20(21-18)22-19(24)10-7-15-5-8-16(9-6-15)23(25)26/h3-12H,1-2H3,(H,21,22,24)
InChIKeyQBTUCQMNUJIWFI-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.99
Rot. Bonds5

About N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide

N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 5253857) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID5253857
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC NameN-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1ccc(C)c(-c2csc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)n2)c1
InChIInChI=1S/C20H17N3O3S/c1-13-3-4-14(2)17(11-13)18-12-27-20(21-18)22-19(24)10-7-15-5-8-16(9-6-15)23(25)26/h3-12H,1-2H3,(H,21,22,24)
InChIKeyQBTUCQMNUJIWFI-UHFFFAOYSA-N
XLogP4.99
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

2-chloro-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 4310552
(Z)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 16910398
3-(4-nitrophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4157485
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 4608443
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 3331893
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 28858305
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 8838852
3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4104426
(E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 108745892
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 3535396
3-(4-nitrophenyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4192779
methyl 2-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 102534944

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide (CID 5253857) is N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide is Cc1ccc(C)c(-c2csc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)n2)c1.
What is the InChIKey of N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is QBTUCQMNUJIWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-13-3-4-14(2)17(11-13)18-12-27-20(21-18)22-19(24)10-7-15-5-8-16(9-6-15)23(25)26/h3-12H,1-2H3,(H,21,22,24).
What are the key properties of N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 379.44 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 5253857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).