methyl 2-[7-chloro-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

C23H14ClFN2O5S — CID 4708610

IUPACmethyl 2-[7-chloro-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccccc2F)nc1C
InChIInChI=1S/C23H14ClFN2O5S/c1-10-20(22(30)31-2)33-23(26-10)27-17(12-5-3-4-6-14(12)25)16-18(28)13-9-11(24)7-8-15(13)32-19(16)21(27)29/h3-9,17H,1-2H3
InChIKeyYBXUUQXLZIHLNU-UHFFFAOYSA-N
MW484.89 g/mol
LogP4.89
Rot. Bonds3

About methyl 2-[7-chloro-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[7-chloro-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4708610) has the molecular formula C23H14ClFN2O5S and a molecular weight of 484.89 g/mol. Its IUPAC name is methyl 2-[7-chloro-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[7-chloro-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID4708610
Molecular FormulaC23H14ClFN2O5S
Molecular Weight484.89 g/mol
Exact Mass484.03
IUPAC Namemethyl 2-[7-chloro-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccccc2F)nc1C
InChIInChI=1S/C23H14ClFN2O5S/c1-10-20(22(30)31-2)33-23(26-10)27-17(12-5-3-4-6-14(12)25)16-18(28)13-9-11(24)7-8-15(13)32-19(16)21(27)29/h3-9,17H,1-2H3
InChIKeyYBXUUQXLZIHLNU-UHFFFAOYSA-N
XLogP4.89
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.89
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-chloro-1-(2-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4708609
methyl 2-[7-chloro-1-(3-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708624
methyl 2-[1-(3-chlorophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708061
(1R)-7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2044191
methyl 2-[7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708676
methyl 2-[(1R)-7-fluoro-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 27316640
methyl 2-[(1S)-7-fluoro-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 27316639
ethyl 2-[1-(4-chlorophenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708193
ethyl 2-[1-(3-bromophenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708475
methyl 2-[7-bromo-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707619
7-chloro-1-(2-fluorophenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3744181
ethyl 2-[1-(4-chlorophenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707385

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-chloro-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[7-chloro-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4708610) is methyl 2-[7-chloro-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[7-chloro-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[7-chloro-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccccc2F)nc1C.
What is the InChIKey of methyl 2-[7-chloro-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is YBXUUQXLZIHLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClFN2O5S/c1-10-20(22(30)31-2)33-23(26-10)27-17(12-5-3-4-6-14(12)25)16-18(28)13-9-11(24)7-8-15(13)32-19(16)21(27)29/h3-9,17H,1-2H3.
What are the key properties of methyl 2-[7-chloro-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[7-chloro-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 484.89 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-chloro-1-(2-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4708610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).