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

C20H16N2O4S — CID 7996007

IUPAC7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
SMILESCc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1-c1nccs1
InChIInChI=1S/C20H16N2O4S/c1-12-9-16(13(2)22(12)20-21-7-8-27-20)17(23)11-25-15-5-3-14-4-6-19(24)26-18(14)10-15/h3-10H,11H2,1-2H3
InChIKeyMHCSHVUIZPYHEN-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.92
Rot. Bonds5

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

7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one (PubChem CID 7996007) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one.

Molecular Properties

Compound Name7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
PubChem CID7996007
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
SMILESCc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1-c1nccs1
InChIInChI=1S/C20H16N2O4S/c1-12-9-16(13(2)22(12)20-21-7-8-27-20)17(23)11-25-15-5-3-14-4-6-19(24)26-18(14)10-15/h3-10H,11H2,1-2H3
InChIKeyMHCSHVUIZPYHEN-UHFFFAOYSA-N
XLogP3.92
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.92
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]-4-propylchromen-2-one
CID 24606245
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-iodophenoxy)ethanone
CID 24607270
7-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one
CID 8536228
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-nitrophenoxy)ethanone
CID 7865562
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194080
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 9272657
7-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]chromen-2-one
CID 7290758
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708887
N-benzyl-3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzamide
CID 30045985
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 7777332
N'-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]benzenecarboximidamide
CID 24605183
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
CID 42967196

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]chromen-2-one?
The IUPAC name of 7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one (CID 7996007) is 7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one.
What is the SMILES notation for 7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one?
The canonical SMILES for 7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one is Cc1cc(C(=O)COc2ccc3ccc(=O)oc3c2)c(C)n1-c1nccs1.
What is the InChIKey of 7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one?
The InChIKey is MHCSHVUIZPYHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-12-9-16(13(2)22(12)20-21-7-8-27-20)17(23)11-25-15-5-3-14-4-6-19(24)26-18(14)10-15/h3-10H,11H2,1-2H3.
What are the key properties of 7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one?
7-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethoxy]chromen-2-one has a molecular weight of 380.43 g/mol, XLogP of 3.92, 5 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]chromen-2-one is sourced from PubChem (CID 7996007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).