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

C19H12N4O3S — CID 8780770

IUPAC(E)-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESN#Cc1ccc(-c2csc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C19H12N4O3S/c20-11-14-4-7-15(8-5-14)17-12-27-19(21-17)22-18(24)9-6-13-2-1-3-16(10-13)23(25)26/h1-10,12H,(H,21,22,24)/b9-6+
InChIKeyHXVSWSDPPKAYGP-RMKNXTFCSA-N
MW376.40 g/mol
LogP4.24
Rot. Bonds5

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

(E)-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 8780770) has the molecular formula C19H12N4O3S and a molecular weight of 376.40 g/mol. Its IUPAC name is (E)-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID8780770
Molecular FormulaC19H12N4O3S
Molecular Weight376.40 g/mol
Exact Mass376.06
IUPAC Name(E)-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESN#Cc1ccc(-c2csc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C19H12N4O3S/c20-11-14-4-7-15(8-5-14)17-12-27-19(21-17)22-18(24)9-6-13-2-1-3-16(10-13)23(25)26/h1-10,12H,(H,21,22,24)/b9-6+
InChIKeyHXVSWSDPPKAYGP-RMKNXTFCSA-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

3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4104426
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 4608443
3-(3-nitrophenyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5178070
(E)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 2240886
(E)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 6047012
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4641140
N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 3630443
N-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 878259
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4617058
3-(4-chloro-3-nitrophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3521087
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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide (CID 8780770) is (E)-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide is N#Cc1ccc(-c2csc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of (E)-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is HXVSWSDPPKAYGP-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H12N4O3S/c20-11-14-4-7-15(8-5-14)17-12-27-19(21-17)22-18(24)9-6-13-2-1-3-16(10-13)23(25)26/h1-10,12H,(H,21,22,24)/b9-6+.
What are the key properties of (E)-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(3-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 (E)-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 8780770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).