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

C18H12N4O5S — CID 4104426

IUPAC3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C18H12N4O5S/c23-17(9-4-12-2-1-3-15(10-12)22(26)27)20-18-19-16(11-28-18)13-5-7-14(8-6-13)21(24)25/h1-11H,(H,19,20,23)
InChIKeyLGPGGOZAMRNQBP-UHFFFAOYSA-N
MW396.38 g/mol
LogP4.28
Rot. Bonds6

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

3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 4104426) has the molecular formula C18H12N4O5S and a molecular weight of 396.38 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID4104426
Molecular FormulaC18H12N4O5S
Molecular Weight396.38 g/mol
Exact Mass396.05
IUPAC Name3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C18H12N4O5S/c23-17(9-4-12-2-1-3-15(10-12)22(26)27)20-18-19-16(11-28-18)13-5-7-14(8-6-13)21(24)25/h1-11H,(H,19,20,23)
InChIKeyLGPGGOZAMRNQBP-UHFFFAOYSA-N
XLogP4.28
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(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-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 4608443
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
(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

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of 3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 4104426) is 3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for 3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide is O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of 3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is LGPGGOZAMRNQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O5S/c23-17(9-4-12-2-1-3-15(10-12)22(26)27)20-18-19-16(11-28-18)13-5-7-14(8-6-13)21(24)25/h1-11H,(H,19,20,23).
What are the key properties of 3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 396.38 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 4104426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).