3,4,5-trimethoxy-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide

C22H18N2O6S — CID 5072613

IUPAC3,4,5-trimethoxy-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide
SMILESCOc1cc(C(=O)Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc(OC)c1OC
InChIInChI=1S/C22H18N2O6S/c1-27-17-9-13(10-18(28-2)19(17)29-3)20(25)24-22-23-15(11-31-22)14-8-12-6-4-5-7-16(12)30-21(14)26/h4-11H,1-3H3,(H,23,24,25)
InChIKeyOXTUMODQWGZGSU-UHFFFAOYSA-N
MW438.46 g/mol
LogP4.19
Rot. Bonds6

About 3,4,5-trimethoxy-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide

3,4,5-trimethoxy-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 5072613) has the molecular formula C22H18N2O6S and a molecular weight of 438.46 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide
PubChem CID5072613
Molecular FormulaC22H18N2O6S
Molecular Weight438.46 g/mol
Exact Mass438.09
IUPAC Name3,4,5-trimethoxy-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide
SMILESCOc1cc(C(=O)Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc(OC)c1OC
InChIInChI=1S/C22H18N2O6S/c1-27-17-9-13(10-18(28-2)19(17)29-3)20(25)24-22-23-15(11-31-22)14-8-12-6-4-5-7-16(12)30-21(14)26/h4-11H,1-3H3,(H,23,24,25)
InChIKeyOXTUMODQWGZGSU-UHFFFAOYSA-N
XLogP4.19
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide (CID 5072613) is 3,4,5-trimethoxy-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide is COc1cc(C(=O)Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is OXTUMODQWGZGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6S/c1-27-17-9-13(10-18(28-2)19(17)29-3)20(25)24-22-23-15(11-31-22)14-8-12-6-4-5-7-16(12)30-21(14)26/h4-11H,1-3H3,(H,23,24,25).
What are the key properties of 3,4,5-trimethoxy-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide?
3,4,5-trimethoxy-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 438.46 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 5072613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).