4-(3-nitrophenyl)-2-(phenoxymethyl)-1,3-thiazole

C16H12N2O3S — CID 9174104

IUPAC4-(3-nitrophenyl)-2-(phenoxymethyl)-1,3-thiazole
SMILESO=[N+]([O-])c1cccc(-c2csc(COc3ccccc3)n2)c1
InChIInChI=1S/C16H12N2O3S/c19-18(20)13-6-4-5-12(9-13)15-11-22-16(17-15)10-21-14-7-2-1-3-8-14/h1-9,11H,10H2
InChIKeyHQVQVXRIRVHUPP-UHFFFAOYSA-N
MW312.35 g/mol
LogP4.30
Rot. Bonds5

About 4-(3-nitrophenyl)-2-(phenoxymethyl)-1,3-thiazole

4-(3-nitrophenyl)-2-(phenoxymethyl)-1,3-thiazole (PubChem CID 9174104) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-2-(phenoxymethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(3-nitrophenyl)-2-(phenoxymethyl)-1,3-thiazole
PubChem CID9174104
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC Name4-(3-nitrophenyl)-2-(phenoxymethyl)-1,3-thiazole
SMILESO=[N+]([O-])c1cccc(-c2csc(COc3ccccc3)n2)c1
InChIInChI=1S/C16H12N2O3S/c19-18(20)13-6-4-5-12(9-13)15-11-22-16(17-15)10-21-14-7-2-1-3-8-14/h1-9,11H,10H2
InChIKeyHQVQVXRIRVHUPP-UHFFFAOYSA-N
XLogP4.30
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 54.30
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

4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369
2-[(3-nitrophenoxy)methyl]-6-phenylpyridine
CID 14479979
2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-oxo-4-phenoxybutanenitrile
CID 23822844
4-(3-nitrophenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 2787862
N-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]ethyl]prop-2-en-1-amine
CID 82103351
2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
CID 2856470
[4-(3-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methanamine
CID 4984676
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[5-(phenoxymethyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126178383
2-(3-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8964938
2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol
CID 176652782

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)-2-(phenoxymethyl)-1,3-thiazole?
The IUPAC name of 4-(3-nitrophenyl)-2-(phenoxymethyl)-1,3-thiazole (CID 9174104) is 4-(3-nitrophenyl)-2-(phenoxymethyl)-1,3-thiazole.
What is the SMILES notation for 4-(3-nitrophenyl)-2-(phenoxymethyl)-1,3-thiazole?
The canonical SMILES for 4-(3-nitrophenyl)-2-(phenoxymethyl)-1,3-thiazole is O=[N+]([O-])c1cccc(-c2csc(COc3ccccc3)n2)c1.
What is the InChIKey of 4-(3-nitrophenyl)-2-(phenoxymethyl)-1,3-thiazole?
The InChIKey is HQVQVXRIRVHUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S/c19-18(20)13-6-4-5-12(9-13)15-11-22-16(17-15)10-21-14-7-2-1-3-8-14/h1-9,11H,10H2.
What are the key properties of 4-(3-nitrophenyl)-2-(phenoxymethyl)-1,3-thiazole?
4-(3-nitrophenyl)-2-(phenoxymethyl)-1,3-thiazole has a molecular weight of 312.35 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-2-(phenoxymethyl)-1,3-thiazole is sourced from PubChem (CID 9174104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).