(2,5-dioxopyrrolidin-1-yl) 2-[2-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)-1,3-thiazol-5-yl]acetate

C20H12ClFN2O8S — CID 58571975

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[2-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)-1,3-thiazol-5-yl]acetate
SMILESCC(=O)Oc1c(Cl)cc2cc(-c3ncc(CC(=O)ON4C(=O)CCC4=O)s3)c(=O)oc2c1F
InChIInChI=1S/C20H12ClFN2O8S/c1-8(25)30-18-12(21)5-9-4-11(20(29)31-17(9)16(18)22)19-23-7-10(33-19)6-15(28)32-24-13(26)2-3-14(24)27/h4-5,7H,2-3,6H2,1H3
InChIKeyDLZHEMGOLTXEAO-UHFFFAOYSA-N
MW494.84 g/mol
LogP2.78
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 2-[2-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)-1,3-thiazol-5-yl]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[2-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)-1,3-thiazol-5-yl]acetate (PubChem CID 58571975) has the molecular formula C20H12ClFN2O8S and a molecular weight of 494.84 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[2-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)-1,3-thiazol-5-yl]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[2-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)-1,3-thiazol-5-yl]acetate
PubChem CID58571975
Molecular FormulaC20H12ClFN2O8S
Molecular Weight494.84 g/mol
Exact Mass494.00
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[2-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)-1,3-thiazol-5-yl]acetate
SMILESCC(=O)Oc1c(Cl)cc2cc(-c3ncc(CC(=O)ON4C(=O)CCC4=O)s3)c(=O)oc2c1F
InChIInChI=1S/C20H12ClFN2O8S/c1-8(25)30-18-12(21)5-9-4-11(20(29)31-17(9)16(18)22)19-23-7-10(33-19)6-15(28)32-24-13(26)2-3-14(24)27/h4-5,7H,2-3,6H2,1H3
InChIKeyDLZHEMGOLTXEAO-UHFFFAOYSA-N
XLogP2.78
TPSA133.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.84
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-8-fluoro-4-methyl-2-oxochromen-3-yl)furan-2-yl]acetate
CID 58571992
(2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)thiophen-2-yl]acetate
CID 56592054
(2,5-dioxopyrrolidin-1-yl) 2-[5-(6,8-dichloro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]acetate
CID 58571982
(2,5-dioxopyrrolidin-1-yl) 2-[5-(6-acetyloxy-5,7-dichloro-3-oxo-4H-naphthalen-2-yl)thiophen-2-yl]acetate
CID 56591691
5-(6,8-dichloro-7-hydroxy-2-oxochromen-3-yl)-2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]thiophene-3-carboxylic acid
CID 118327987
(2,5-dioxopyrrolidin-1-yl) 6,8-difluoro-7-hydroxy-2-oxochromene-3-carboxylate
CID 56927770
5-(6-chloro-7-hydroxy-2-oxochromen-3-yl)-2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]thiophene-3-sulfonic acid
CID 59524785
6-chloro-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]quinolin-1-ium-4-yl]-7-hydroxy-2-oxochromene-8-sulfonic acid
CID 59524745
(2,5-dihydroxypyrrol-1-yl) 2-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)-1,3-benzothiazole-6-carboxylate
CID 123599797
(2,5-dioxopyrrolidin-1-yl) 7-acetyloxy-2-oxo-3-thiophen-2-ylchromene-6-carboxylate
CID 88872215
(2,5-dioxopyrrolidin-1-yl) 2-(5-chloro-3-methyl-1-benzothiophen-2-yl)acetate
CID 3375794
(2,5-dioxopyrrolidin-1-yl) 6-[5-[7-(acetyloxymethoxy)-6-chloro-4-methyl-2-oxochromen-3-yl]thiophen-2-yl]hexanoate
CID 58571995

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[2-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)-1,3-thiazol-5-yl]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[2-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)-1,3-thiazol-5-yl]acetate (CID 58571975) is (2,5-dioxopyrrolidin-1-yl) 2-[2-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)-1,3-thiazol-5-yl]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[2-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)-1,3-thiazol-5-yl]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[2-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)-1,3-thiazol-5-yl]acetate is CC(=O)Oc1c(Cl)cc2cc(-c3ncc(CC(=O)ON4C(=O)CCC4=O)s3)c(=O)oc2c1F.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[2-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)-1,3-thiazol-5-yl]acetate?
The InChIKey is DLZHEMGOLTXEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN2O8S/c1-8(25)30-18-12(21)5-9-4-11(20(29)31-17(9)16(18)22)19-23-7-10(33-19)6-15(28)32-24-13(26)2-3-14(24)27/h4-5,7H,2-3,6H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[2-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)-1,3-thiazol-5-yl]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[2-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)-1,3-thiazol-5-yl]acetate has a molecular weight of 494.84 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[2-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 58571975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).