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

C20H17N3O5S — CID 4641140

IUPACN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(-c2csc(NC(=O)C=Cc3cccc([N+](=O)[O-])c3)n2)cc1OC
InChIInChI=1S/C20H17N3O5S/c1-27-17-8-7-14(11-18(17)28-2)16-12-29-20(21-16)22-19(24)9-6-13-4-3-5-15(10-13)23(25)26/h3-12H,1-2H3,(H,21,22,24)
InChIKeyXOLCBXPSCRKKQM-UHFFFAOYSA-N
MW411.44 g/mol
LogP4.39
Rot. Bonds7

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

N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 4641140) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID4641140
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC NameN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(-c2csc(NC(=O)C=Cc3cccc([N+](=O)[O-])c3)n2)cc1OC
InChIInChI=1S/C20H17N3O5S/c1-27-17-8-7-14(11-18(17)28-2)16-12-29-20(21-16)22-19(24)9-6-13-4-3-5-15(10-13)23(25)26/h3-12H,1-2H3,(H,21,22,24)
InChIKeyXOLCBXPSCRKKQM-UHFFFAOYSA-N
XLogP4.39
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.39
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

N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 3630443
3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4104426
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4117438
(E)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 2240886
3-(3-nitrophenyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5178070
(E)-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 8780770
(E)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 6047012
3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4189473
3-(3-methoxy-4-phenylmethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4287739
N-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 878259
3-(3-methoxy-4-pentoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4287630
3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5055721

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide (CID 4641140) is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide is COc1ccc(-c2csc(NC(=O)C=Cc3cccc([N+](=O)[O-])c3)n2)cc1OC.
What is the InChIKey of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is XOLCBXPSCRKKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-27-17-8-7-14(11-18(17)28-2)16-12-29-20(21-16)22-19(24)9-6-13-4-3-5-15(10-13)23(25)26/h3-12H,1-2H3,(H,21,22,24).
What are the key properties of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 411.44 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4641140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).