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

C18H11ClN4O5S — CID 3521087

IUPAC3-(4-chloro-3-nitrophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c([N+](=O)[O-])c1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C18H11ClN4O5S/c19-14-6-4-11(8-16(14)23(27)28)5-7-17(24)21-18-20-15(10-29-18)12-2-1-3-13(9-12)22(25)26/h1-10H,(H,20,21,24)
InChIKeyJCLWMGXEMQBNHY-UHFFFAOYSA-N
MW430.83 g/mol
LogP4.93
Rot. Bonds6

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

3-(4-chloro-3-nitrophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 3521087) has the molecular formula C18H11ClN4O5S and a molecular weight of 430.83 g/mol. Its IUPAC name is 3-(4-chloro-3-nitrophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-chloro-3-nitrophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID3521087
Molecular FormulaC18H11ClN4O5S
Molecular Weight430.83 g/mol
Exact Mass430.01
IUPAC Name3-(4-chloro-3-nitrophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c([N+](=O)[O-])c1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C18H11ClN4O5S/c19-14-6-4-11(8-16(14)23(27)28)5-7-17(24)21-18-20-15(10-29-18)12-2-1-3-13(9-12)22(25)26/h1-10H,(H,20,21,24)
InChIKeyJCLWMGXEMQBNHY-UHFFFAOYSA-N
XLogP4.93
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.83
LogP ≤ 54.93
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

3-(2,4-dichlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3638700
(E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 16547036
(E)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 2240886
3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4104426
N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 3630443
(E)-N-(4-tert-butyl-1,3-thiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 16959470
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4641140
3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3909497
(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
(Z)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 16910398
(E)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 6047012

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-nitrophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of 3-(4-chloro-3-nitrophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 3521087) is 3-(4-chloro-3-nitrophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(4-chloro-3-nitrophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for 3-(4-chloro-3-nitrophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide is O=C(C=Cc1ccc(Cl)c([N+](=O)[O-])c1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 3-(4-chloro-3-nitrophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is JCLWMGXEMQBNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN4O5S/c19-14-6-4-11(8-16(14)23(27)28)5-7-17(24)21-18-20-15(10-29-18)12-2-1-3-13(9-12)22(25)26/h1-10H,(H,20,21,24).
What are the key properties of 3-(4-chloro-3-nitrophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
3-(4-chloro-3-nitrophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 430.83 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-nitrophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 3521087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).