7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-4-propylchromen-2-one

C23H22N2O4S — CID 24606245

IUPAC7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(OCC(=O)c3cc(C)n(-c4nccs4)c3C)ccc12
InChIInChI=1S/C23H22N2O4S/c1-4-5-16-11-22(27)29-21-12-17(6-7-18(16)21)28-13-20(26)19-10-14(2)25(15(19)3)23-24-8-9-30-23/h6-12H,4-5,13H2,1-3H3
InChIKeyXQJCRKOONXITAT-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.87
Rot. Bonds7

About 7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-4-propylchromen-2-one

7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-4-propylchromen-2-one (PubChem CID 24606245) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-4-propylchromen-2-one.

Molecular Properties

Compound Name7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-4-propylchromen-2-one
PubChem CID24606245
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(OCC(=O)c3cc(C)n(-c4nccs4)c3C)ccc12
InChIInChI=1S/C23H22N2O4S/c1-4-5-16-11-22(27)29-21-12-17(6-7-18(16)21)28-13-20(26)19-10-14(2)25(15(19)3)23-24-8-9-30-23/h6-12H,4-5,13H2,1-3H3
InChIKeyXQJCRKOONXITAT-UHFFFAOYSA-N
XLogP4.87
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
CID 7996007
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-iodophenoxy)ethanone
CID 24607270
7-[2-(2,4-dichlorophenyl)-2-oxoethoxy]-4-propylchromen-2-one
CID 23827898
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 9272657
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-nitrophenoxy)ethanone
CID 7865562
ethyl N-[3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]phenyl]carbamate
CID 30212283
7-[2-(3-nitrophenyl)-2-oxoethoxy]-4-propylchromen-2-one
CID 40544845
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194080
N-(2,6-dimethylphenyl)-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 2196142
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-ethylsulfanylethanone
CID 75416296
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 30368436
N-benzyl-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzamide
CID 30045985

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-4-propylchromen-2-one?
The IUPAC name of 7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-4-propylchromen-2-one (CID 24606245) is 7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-4-propylchromen-2-one.
What is the SMILES notation for 7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-4-propylchromen-2-one?
The canonical SMILES for 7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-4-propylchromen-2-one is CCCc1cc(=O)oc2cc(OCC(=O)c3cc(C)n(-c4nccs4)c3C)ccc12.
What is the InChIKey of 7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-4-propylchromen-2-one?
The InChIKey is XQJCRKOONXITAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-4-5-16-11-22(27)29-21-12-17(6-7-18(16)21)28-13-20(26)19-10-14(2)25(15(19)3)23-24-8-9-30-23/h6-12H,4-5,13H2,1-3H3.
What are the key properties of 7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-4-propylchromen-2-one?
7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-4-propylchromen-2-one has a molecular weight of 422.51 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]-4-propylchromen-2-one is sourced from PubChem (CID 24606245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).