methyl 4-[(1S)-7-methyl-3,9-dioxo-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

C23H16N2O5S — CID 2012142

IUPACmethyl 4-[(1S)-7-methyl-3,9-dioxo-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nccs2)cc1
InChIInChI=1S/C23H16N2O5S/c1-12-3-8-16-15(11-12)19(26)17-18(13-4-6-14(7-5-13)22(28)29-2)25(21(27)20(17)30-16)23-24-9-10-31-23/h3-11,18H,1-2H3/t18-/m0/s1
InChIKeyOUKFKRBRVGFFMS-SFHVURJKSA-N
MW432.46 g/mol
LogP4.09
Rot. Bonds3

About methyl 4-[(1S)-7-methyl-3,9-dioxo-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

methyl 4-[(1S)-7-methyl-3,9-dioxo-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (PubChem CID 2012142) has the molecular formula C23H16N2O5S and a molecular weight of 432.46 g/mol. Its IUPAC name is methyl 4-[(1S)-7-methyl-3,9-dioxo-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-7-methyl-3,9-dioxo-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
PubChem CID2012142
Molecular FormulaC23H16N2O5S
Molecular Weight432.46 g/mol
Exact Mass432.08
IUPAC Namemethyl 4-[(1S)-7-methyl-3,9-dioxo-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nccs2)cc1
InChIInChI=1S/C23H16N2O5S/c1-12-3-8-16-15(11-12)19(26)17-18(13-4-6-14(7-5-13)22(28)29-2)25(21(27)20(17)30-16)23-24-9-10-31-23/h3-11,18H,1-2H3/t18-/m0/s1
InChIKeyOUKFKRBRVGFFMS-SFHVURJKSA-N
XLogP4.09
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1S)-1-(4-hydroxyphenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40638095
(1R)-1-(4-bromophenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2013917
(1S)-1-(4-chlorophenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2004024
(1R)-7-methyl-2-(1,3-thiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40971285
(1R)-1-(3,4-dichlorophenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2002212
methyl 4-[(1R)-7-methyl-2-(5-methyl-1,2-oxazol-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 41417617
methyl 4-(2,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 2988775
(1S)-1-(3-chlorophenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2028635
1-(3-methoxy-4-pentoxyphenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707407
1-(3-ethoxyphenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5192895
(1S)-7-methyl-1-(3-phenoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2209478
7-chloro-1-(4-methoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4011625

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-7-methyl-3,9-dioxo-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[(1S)-7-methyl-3,9-dioxo-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (CID 2012142) is methyl 4-[(1S)-7-methyl-3,9-dioxo-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-7-methyl-3,9-dioxo-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[(1S)-7-methyl-3,9-dioxo-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is COC(=O)c1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nccs2)cc1.
What is the InChIKey of methyl 4-[(1S)-7-methyl-3,9-dioxo-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The InChIKey is OUKFKRBRVGFFMS-SFHVURJKSA-N. The full InChI is InChI=1S/C23H16N2O5S/c1-12-3-8-16-15(11-12)19(26)17-18(13-4-6-14(7-5-13)22(28)29-2)25(21(27)20(17)30-16)23-24-9-10-31-23/h3-11,18H,1-2H3/t18-/m0/s1.
What are the key properties of methyl 4-[(1S)-7-methyl-3,9-dioxo-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
methyl 4-[(1S)-7-methyl-3,9-dioxo-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate has a molecular weight of 432.46 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-7-methyl-3,9-dioxo-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is sourced from PubChem (CID 2012142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).