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

C16H12N2O3S — CID 8963369

IUPAC2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
SMILESCOc1cccc(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1
InChIInChI=1S/C16H12N2O3S/c1-21-14-7-3-5-12(9-14)16-17-15(10-22-16)11-4-2-6-13(8-11)18(19)20/h2-10H,1H3
InChIKeyJWRSJNGMLWIWKI-UHFFFAOYSA-N
MW312.35 g/mol
LogP4.39
Rot. Bonds4

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

2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole (PubChem CID 8963369) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
PubChem CID8963369
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC Name2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
SMILESCOc1cccc(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1
InChIInChI=1S/C16H12N2O3S/c1-21-14-7-3-5-12(9-14)16-17-15(10-22-16)11-4-2-6-13(8-11)18(19)20/h2-10H,1H3
InChIKeyJWRSJNGMLWIWKI-UHFFFAOYSA-N
XLogP4.39
TPSA65.26 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 ≤ 54.39
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

2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
4-(2,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazole
CID 60528720
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 9421686
2-(3-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8964938
3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]aniline
CID 7148555
3-(3-methoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2855900
4-(3-nitrophenyl)-2-(phenoxymethyl)-1,3-thiazole
CID 9174104
N-[4-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanesulfonamide
CID 60528746
6-methoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine
CID 117071543
N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 3630443
N-[3-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]phenyl]cyclopropanecarboxamide
CID 24505642

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole?
The IUPAC name of 2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole (CID 8963369) is 2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole.
What is the SMILES notation for 2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole?
The canonical SMILES for 2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole is COc1cccc(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole?
The InChIKey is JWRSJNGMLWIWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S/c1-21-14-7-3-5-12(9-14)16-17-15(10-22-16)11-4-2-6-13(8-11)18(19)20/h2-10H,1H3.
What are the key properties of 2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole?
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole has a molecular weight of 312.35 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole is sourced from PubChem (CID 8963369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).