methyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

C23H22N2O6S — CID 74685120

IUPACmethyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)C3=C(C(=O)C4CCCCC4O3)C2c2ccc(O)cc2)nc1C
InChIInChI=1S/C23H22N2O6S/c1-11-20(22(29)30-2)32-23(24-11)25-17(12-7-9-13(26)10-8-12)16-18(27)14-5-3-4-6-15(14)31-19(16)21(25)28/h7-10,14-15,17,26H,3-6H2,1-2H3
InChIKeyCIDMICUGYVMNOS-UHFFFAOYSA-N
MW454.50 g/mol
LogP3.44
Rot. Bonds3

About methyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 74685120) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is methyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID74685120
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Namemethyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)C3=C(C(=O)C4CCCCC4O3)C2c2ccc(O)cc2)nc1C
InChIInChI=1S/C23H22N2O6S/c1-11-20(22(29)30-2)32-23(24-11)25-17(12-7-9-13(26)10-8-12)16-18(27)14-5-3-4-6-15(14)31-19(16)21(25)28/h7-10,14-15,17,26H,3-6H2,1-2H3
InChIKeyCIDMICUGYVMNOS-UHFFFAOYSA-N
XLogP3.44
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

methyl 2-[1-(4-ethylphenyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 74748063
methyl 2-[1-(4-ethoxyphenyl)-7-methyl-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 73260450
methyl 4-[2-(6-ethyl-1,3-benzothiazol-2-yl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 78247367
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74685115
2-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74744620
methyl 2-[1-(3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 73260523
1-(4-hydroxy-3-methoxyphenyl)-2-(6-methyl-1,3-benzothiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78248918
2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78252192
methyl 2-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4696094
2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78252534
2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254217
7-chloro-2-(6-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78252488

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 74685120) is methyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)C3=C(C(=O)C4CCCCC4O3)C2c2ccc(O)cc2)nc1C.
What is the InChIKey of methyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is CIDMICUGYVMNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-11-20(22(29)30-2)32-23(24-11)25-17(12-7-9-13(26)10-8-12)16-18(27)14-5-3-4-6-15(14)31-19(16)21(25)28/h7-10,14-15,17,26H,3-6H2,1-2H3.
What are the key properties of methyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 454.50 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 74685120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).