N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide

C20H17N3O5S — CID 4117438

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

About N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide

N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 4117438) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID4117438
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC NameN-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)C=Cc3cccc([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C20H17N3O5S/c1-27-15-7-8-18(28-2)16(11-15)17-12-29-20(21-17)22-19(24)9-6-13-4-3-5-14(10-13)23(25)26/h3-12H,1-2H3,(H,21,22,24)
InChIKeyNFJVREJVNSYOIQ-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
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4641140
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enamide
CID 4815640
(E)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 6263118
3-(3-nitrophenyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5178070
3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4104426
(E)-3-(4-cyanophenyl)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 8873194
N-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 878259
(Z)-N-(2,4-dimethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2268412
(E)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 2240886
(E)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 44916274
3-(4-methoxyphenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4564383

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide (CID 4117438) is N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide is COc1ccc(OC)c(-c2csc(NC(=O)C=Cc3cccc([N+](=O)[O-])c3)n2)c1.
What is the InChIKey of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is NFJVREJVNSYOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-27-15-7-8-18(28-2)16(11-15)17-12-29-20(21-17)22-19(24)9-6-13-4-3-5-14(10-13)23(25)26/h3-12H,1-2H3,(H,21,22,24).
What are the key properties of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
N-[4-(2,5-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-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4117438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).