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

C19H12N4O3S — CID 4608443

IUPACN-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESN#Cc1ccc(-c2csc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C19H12N4O3S/c20-11-14-1-6-15(7-2-14)17-12-27-19(21-17)22-18(24)10-5-13-3-8-16(9-4-13)23(25)26/h1-10,12H,(H,21,22,24)
InChIKeyOICNKPWXNGRERO-UHFFFAOYSA-N
MW376.40 g/mol
LogP4.24
Rot. Bonds5

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

N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 4608443) has the molecular formula C19H12N4O3S and a molecular weight of 376.40 g/mol. Its IUPAC name is N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID4608443
Molecular FormulaC19H12N4O3S
Molecular Weight376.40 g/mol
Exact Mass376.06
IUPAC NameN-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESN#Cc1ccc(-c2csc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C19H12N4O3S/c20-11-14-1-6-15(7-2-14)17-12-27-19(21-17)22-18(24)10-5-13-3-8-16(9-4-13)23(25)26/h1-10,12H,(H,21,22,24)
InChIKeyOICNKPWXNGRERO-UHFFFAOYSA-N
XLogP4.24
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(E)-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 8780770
3-(4-nitrophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4157485
(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-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4192779
3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4104426
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 3535396
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 28858305
(E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 108745892
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 5253857
(E)-N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 108748130
3-(3-methoxy-4-pentoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4287630
3-(3-nitrophenyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5178070

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide (CID 4608443) is N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide is N#Cc1ccc(-c2csc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is OICNKPWXNGRERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O3S/c20-11-14-1-6-15(7-2-14)17-12-27-19(21-17)22-18(24)10-5-13-3-8-16(9-4-13)23(25)26/h1-10,12H,(H,21,22,24).
What are the key properties of N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide?
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 376.40 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4608443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).