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

C23H15ClN2O6S — CID 4708624

IUPACmethyl 2-[7-chloro-1-(3-hydroxyphenyl)-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)c3C2c2cccc(O)c2)nc1C
InChIInChI=1S/C23H15ClN2O6S/c1-10-20(22(30)31-2)33-23(25-10)26-17(11-4-3-5-13(27)8-11)16-18(28)14-9-12(24)6-7-15(14)32-19(16)21(26)29/h3-9,17,27H,1-2H3
InChIKeyHEGXPGGHQIGXDW-UHFFFAOYSA-N
MW482.90 g/mol
LogP4.45
Rot. Bonds3

About 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

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 (PubChem CID 4708624) has the molecular formula C23H15ClN2O6S and a molecular weight of 482.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 2-[7-chloro-1-(3-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID4708624
Molecular FormulaC23H15ClN2O6S
Molecular Weight482.90 g/mol
Exact Mass482.03
IUPAC Namemethyl 2-[7-chloro-1-(3-hydroxyphenyl)-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)c3C2c2cccc(O)c2)nc1C
InChIInChI=1S/C23H15ClN2O6S/c1-10-20(22(30)31-2)33-23(25-10)26-17(11-4-3-5-13(27)8-11)16-18(28)14-9-12(24)6-7-15(14)32-19(16)21(26)29/h3-9,17,27H,1-2H3
InChIKeyHEGXPGGHQIGXDW-UHFFFAOYSA-N
XLogP4.45
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.90
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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-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
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-chloro-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4708647
ethyl 2-[(1S)-1-(3-chlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 1292978
methyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate
CID 4707518
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
(1R)-7-chloro-1-(3-hydroxyphenyl)-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1400214
methyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate
CID 4707524
(1R)-7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41009340
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-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4708624) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1sc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2cccc(O)c2)nc1C.
What is the InChIKey of 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?
The InChIKey is HEGXPGGHQIGXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O6S/c1-10-20(22(30)31-2)33-23(25-10)26-17(11-4-3-5-13(27)8-11)16-18(28)14-9-12(24)6-7-15(14)32-19(16)21(26)29/h3-9,17,27H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 482.90 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4708624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).