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

C24H17FN2O5S2 — CID 27316639

IUPACmethyl 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
SMILESCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(SC)cc2)nc1C
InChIInChI=1S/C24H17FN2O5S2/c1-11-21(23(30)31-2)34-24(26-11)27-18(12-4-7-14(33-3)8-5-12)17-19(28)15-10-13(25)6-9-16(15)32-20(17)22(27)29/h4-10,18H,1-3H3/t18-/m0/s1
InChIKeyAHFBRFIAPZNEHP-SFHVURJKSA-N
MW496.54 g/mol
LogP4.96
Rot. Bonds4

About 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

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 (PubChem CID 27316639) has the molecular formula C24H17FN2O5S2 and a molecular weight of 496.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID27316639
Molecular FormulaC24H17FN2O5S2
Molecular Weight496.54 g/mol
Exact Mass496.06
IUPAC Namemethyl 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
SMILESCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(SC)cc2)nc1C
InChIInChI=1S/C24H17FN2O5S2/c1-11-21(23(30)31-2)34-24(26-11)27-18(12-4-7-14(33-3)8-5-12)17-19(28)15-10-13(25)6-9-16(15)32-20(17)22(27)29/h4-10,18H,1-3H3/t18-/m0/s1
InChIKeyAHFBRFIAPZNEHP-SFHVURJKSA-N
XLogP4.96
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[7-fluoro-3,9-dioxo-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708284
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
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
ethyl 2-[6,7-dimethyl-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708175
methyl 2-[(1S)-1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 40774178
ethyl 2-[7-fluoro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708424
methyl 2-[6,7-dimethyl-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707919
(1S)-2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27308573
(1R)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-ethylphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41137767
2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-fluoro-1-pyridin-4-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19133985
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(SC)cc2)nc1C.
What is the InChIKey of 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?
The InChIKey is AHFBRFIAPZNEHP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H17FN2O5S2/c1-11-21(23(30)31-2)34-24(26-11)27-18(12-4-7-14(33-3)8-5-12)17-19(28)15-10-13(25)6-9-16(15)32-20(17)22(27)29/h4-10,18H,1-3H3/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 496.54 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 27316639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).