[2-(4-nitrophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone

C19H16N2O6S — CID 25258831

IUPAC[2-(4-nitrophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2csc(-c3ccc([N+](=O)[O-])cc3)n2)cc(OC)c1OC
InChIInChI=1S/C19H16N2O6S/c1-25-15-8-12(9-16(26-2)18(15)27-3)17(22)14-10-28-19(20-14)11-4-6-13(7-5-11)21(23)24/h4-10H,1-3H3
InChIKeyCRCDSSNETKMUKH-UHFFFAOYSA-N
MW400.41 g/mol
LogP3.98
Rot. Bonds7

About [2-(4-nitrophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone

[2-(4-nitrophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 25258831) has the molecular formula C19H16N2O6S and a molecular weight of 400.41 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID25258831
Molecular FormulaC19H16N2O6S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC Name[2-(4-nitrophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2csc(-c3ccc([N+](=O)[O-])cc3)n2)cc(OC)c1OC
InChIInChI=1S/C19H16N2O6S/c1-25-15-8-12(9-16(26-2)18(15)27-3)17(22)14-10-28-19(20-14)11-4-6-13(7-5-11)21(23)24/h4-10H,1-3H3
InChIKeyCRCDSSNETKMUKH-UHFFFAOYSA-N
XLogP3.98
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [2-(4-nitrophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 25258831) is [2-(4-nitrophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [2-(4-nitrophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [2-(4-nitrophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2csc(-c3ccc([N+](=O)[O-])cc3)n2)cc(OC)c1OC.
What is the InChIKey of [2-(4-nitrophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is CRCDSSNETKMUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6S/c1-25-15-8-12(9-16(26-2)18(15)27-3)17(22)14-10-28-19(20-14)11-4-6-13(7-5-11)21(23)24/h4-10H,1-3H3.
What are the key properties of [2-(4-nitrophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone?
[2-(4-nitrophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 400.41 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 25258831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).