4-methyl-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-1,3-thiazole

C16H12N2O3S — CID 9037918

IUPAC4-methyl-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-1,3-thiazole
SMILESCc1csc(/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1
InChIInChI=1S/C16H12N2O3S/c1-11-10-22-16(17-11)9-7-14-6-8-15(21-14)12-2-4-13(5-3-12)18(19)20/h2-10H,1H3/b9-7+
InChIKeyHGKGSWGMSZVPHG-VQHVLOKHSA-N
MW312.35 g/mol
LogP4.79
Rot. Bonds4

About 4-methyl-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-1,3-thiazole

4-methyl-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-1,3-thiazole (PubChem CID 9037918) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is 4-methyl-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-1,3-thiazole
PubChem CID9037918
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC Name4-methyl-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-1,3-thiazole
SMILESCc1csc(/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1
InChIInChI=1S/C16H12N2O3S/c1-11-10-22-16(17-11)9-7-14-6-8-15(21-14)12-2-4-13(5-3-12)18(19)20/h2-10H,1H3/b9-7+
InChIKeyHGKGSWGMSZVPHG-VQHVLOKHSA-N
XLogP4.79
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]ethenyl]-4-(4-methylphenyl)-1,3-thiazole
CID 4570126
4-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]pyridine
CID 5345969
(E)-1-(4-methoxyphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 5340118
4-[(Z)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 46502217
(E)-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 800692
trimethyl-[(E)-1-[5-(4-nitrophenyl)furan-2-yl]prop-1-enyl]silane
CID 177431636
4-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]phenol
CID 171981355
(Z)-N-(4-methylpiperazin-1-yl)-1-[5-(4-nitrophenyl)furan-2-yl]methanimine
CID 5403502
3-(4-nitrophenyl)-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]quinazolin-4-one
CID 177456358
(E)-1-(3,4-dichlorophenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-en-1-one
CID 19569102
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 5337275
(4Z)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 9313022

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-1,3-thiazole?
The IUPAC name of 4-methyl-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-1,3-thiazole (CID 9037918) is 4-methyl-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-1,3-thiazole.
What is the SMILES notation for 4-methyl-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-1,3-thiazole?
The canonical SMILES for 4-methyl-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-1,3-thiazole is Cc1csc(/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1.
What is the InChIKey of 4-methyl-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-1,3-thiazole?
The InChIKey is HGKGSWGMSZVPHG-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H12N2O3S/c1-11-10-22-16(17-11)9-7-14-6-8-15(21-14)12-2-4-13(5-3-12)18(19)20/h2-10H,1H3/b9-7+.
What are the key properties of 4-methyl-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-1,3-thiazole?
4-methyl-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-1,3-thiazole has a molecular weight of 312.35 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(E)-2-[5-(4-nitrophenyl)furan-2-yl]ethenyl]-1,3-thiazole is sourced from PubChem (CID 9037918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).