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

C21H19N3O4S — CID 4192779

IUPAC3-(4-nitrophenyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCCCOc1ccc(-c2csc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C21H19N3O4S/c1-2-13-28-18-10-6-16(7-11-18)19-14-29-21(22-19)23-20(25)12-5-15-3-8-17(9-4-15)24(26)27/h3-12,14H,2,13H2,1H3,(H,22,23,25)
InChIKeyXHEDHAZHEAGACE-UHFFFAOYSA-N
MW409.47 g/mol
LogP5.16
Rot. Bonds8

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

3-(4-nitrophenyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 4192779) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-nitrophenyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID4192779
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name3-(4-nitrophenyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCCCOc1ccc(-c2csc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C21H19N3O4S/c1-2-13-28-18-10-6-16(7-11-18)19-14-29-21(22-19)23-20(25)12-5-15-3-8-17(9-4-15)24(26)27/h3-12,14H,2,13H2,1H3,(H,22,23,25)
InChIKeyXHEDHAZHEAGACE-UHFFFAOYSA-N
XLogP5.16
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.47
LogP ≤ 55.16
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-(4-butoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4138208
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 4608443
3-(4-nitrophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4157485
3-(3-methoxy-4-pentoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4287630
3-(4-ethoxyphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4184713
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 5203328
(Z)-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 16910398
3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4104426
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enamide
CID 76542037
3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5055721
2-methoxy-5-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 9047093
(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 19202843

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of 3-(4-nitrophenyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 4192779) is 3-(4-nitrophenyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(4-nitrophenyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for 3-(4-nitrophenyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is CCCOc1ccc(-c2csc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is XHEDHAZHEAGACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-2-13-28-18-10-6-16(7-11-18)19-14-29-21(22-19)23-20(25)12-5-15-3-8-17(9-4-15)24(26)27/h3-12,14H,2,13H2,1H3,(H,22,23,25).
What are the key properties of 3-(4-nitrophenyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
3-(4-nitrophenyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 409.47 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 4192779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).