(7-hydroxy-2-oxochromen-4-yl)methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate

C19H16N2O6S — CID 8667807

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
SMILESO=C(Cc1csc(N2CCCC2=O)n1)OCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C19H16N2O6S/c22-13-3-4-14-11(6-18(25)27-15(14)8-13)9-26-17(24)7-12-10-28-19(20-12)21-5-1-2-16(21)23/h3-4,6,8,10,22H,1-2,5,7,9H2
InChIKeyJJIPSTYODOEVMA-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.37
Rot. Bonds5

About (7-hydroxy-2-oxochromen-4-yl)methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate

(7-hydroxy-2-oxochromen-4-yl)methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate (PubChem CID 8667807) has the molecular formula C19H16N2O6S and a molecular weight of 400.41 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
PubChem CID8667807
Molecular FormulaC19H16N2O6S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
SMILESO=C(Cc1csc(N2CCCC2=O)n1)OCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C19H16N2O6S/c22-13-3-4-14-11(6-18(25)27-15(14)8-13)9-26-17(24)7-12-10-28-19(20-12)21-5-1-2-16(21)23/h3-4,6,8,10,22H,1-2,5,7,9H2
InChIKeyJJIPSTYODOEVMA-UHFFFAOYSA-N
XLogP2.37
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(7-hydroxy-2-oxochromen-4-yl)methyl 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132576
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667870
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667790
imidazo[1,2-a]pyridin-2-ylmethyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 55403684
2-(4-methylphenoxy)ethyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667804
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 55403653
[2-(benzylamino)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667673
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667735
(3,4-dichlorophenyl) 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 27826070
1-[4-[(7-hydroxy-2-oxochromen-4-yl)methylamino]phenyl]pyrrolidin-2-one
CID 8967437
(2-anilino-2-oxoethyl) 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667672
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 47589072

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate (CID 8667807) is (7-hydroxy-2-oxochromen-4-yl)methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate is O=C(Cc1csc(N2CCCC2=O)n1)OCc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
The InChIKey is JJIPSTYODOEVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6S/c22-13-3-4-14-11(6-18(25)27-15(14)8-13)9-26-17(24)7-12-10-28-19(20-12)21-5-1-2-16(21)23/h3-4,6,8,10,22H,1-2,5,7,9H2.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
(7-hydroxy-2-oxochromen-4-yl)methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate has a molecular weight of 400.41 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 8667807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).