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

C21H19N3O3S — CID 4157485

IUPAC3-(4-nitrophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCC(C)c1ccc(-c2csc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C21H19N3O3S/c1-14(2)16-6-8-17(9-7-16)19-13-28-21(22-19)23-20(25)12-5-15-3-10-18(11-4-15)24(26)27/h3-14H,1-2H3,(H,22,23,25)
InChIKeyDRVLEMHYTLAGPH-UHFFFAOYSA-N
MW393.47 g/mol
LogP5.49
Rot. Bonds6

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

3-(4-nitrophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 4157485) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-nitrophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID4157485
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name3-(4-nitrophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCC(C)c1ccc(-c2csc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C21H19N3O3S/c1-14(2)16-6-8-17(9-7-16)19-13-28-21(22-19)23-20(25)12-5-15-3-10-18(11-4-15)24(26)27/h3-14H,1-2H3,(H,22,23,25)
InChIKeyDRVLEMHYTLAGPH-UHFFFAOYSA-N
XLogP5.49
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.47
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4657043
(E)-3-(4-chlorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 6075904
3-(4-fluorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4188807
(E)-3-(4-fluorophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 6031986
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 4608443
(E)-N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6369891
(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-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4192779
(E)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6020814
3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4104426
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 3535396
4-(4-nitrophenyl)-2-[(E)-2-(4-propan-2-ylphenyl)ethenyl]-1,3-thiazole
CID 6265947

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of 3-(4-nitrophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 4157485) is 3-(4-nitrophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(4-nitrophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for 3-(4-nitrophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide is CC(C)c1ccc(-c2csc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is DRVLEMHYTLAGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-14(2)16-6-8-17(9-7-16)19-13-28-21(22-19)23-20(25)12-5-15-3-10-18(11-4-15)24(26)27/h3-14H,1-2H3,(H,22,23,25).
What are the key properties of 3-(4-nitrophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
3-(4-nitrophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 393.47 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 4157485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).