2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H21FN2O5S — CID 15991342

IUPAC2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCOc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1
InChIInChI=1S/C26H21FN2O5S/c1-4-10-33-17-7-5-6-15(11-17)21-20-22(31)18-12-16(27)8-9-19(18)34-23(20)25(32)29(21)26-28-13(2)24(35-26)14(3)30/h5-9,11-12,21H,4,10H2,1-3H3
InChIKeyKRYDIKNFVCGMMN-UHFFFAOYSA-N
MW492.53 g/mol
LogP5.44
Rot. Bonds6

About 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 15991342) has the molecular formula C26H21FN2O5S and a molecular weight of 492.53 g/mol. Its IUPAC name is 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID15991342
Molecular FormulaC26H21FN2O5S
Molecular Weight492.53 g/mol
Exact Mass492.12
IUPAC Name2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCOc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1
InChIInChI=1S/C26H21FN2O5S/c1-4-10-33-17-7-5-6-15(11-17)21-20-22(31)18-12-16(27)8-9-19(18)34-23(20)25(32)29(21)26-28-13(2)24(35-26)14(3)30/h5-9,11-12,21H,4,10H2,1-3H3
InChIKeyKRYDIKNFVCGMMN-UHFFFAOYSA-N
XLogP5.44
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[3,9-dioxo-1-(2-thienyl)-3,9-dihydrochromeno[2,3-c]pyrrol-2(1H)-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 2948147
methyl 2-[1-(3-hydroxyphenyl)-3,9-dioxo-3,9-dihydrochromeno[2,3-c]pyrrol-2(1H)-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4526079
methyl 2-[1-(4-ethylphenyl)-7-fluoro-3,9-dioxo-3,9-dihydrochromeno[2,3-c]pyrrol-2(1H)-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 15991337
2-(4,5-Dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-[4-(propan-2-yl)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 3261396
2-(4,5-Dimethyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-7-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 3397594
ethyl 2-[7-fluoro-1-(3-methoxyphenyl)-3,9-dioxo-3,9-dihydrochromeno[2,3-c]pyrrol-2(1H)-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3443012
2-(4,5-Dimethyl-1,3-thiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 4503125
2-(4,5-Dimethyl-1,3-thiazol-2-yl)-1-[3-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 4503329
methyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-3,9-dihydrochromeno[2,3-c]pyrrol-2(1H)-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4524696
methyl 2-[1-[4-(methoxycarbonyl)phenyl]-3,9-dioxo-3,9-dihydrochromeno[2,3-c]pyrrol-2(1H)-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4526078
methyl 2-[1-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-3,9-dihydrochromeno[2,3-c]pyrrol-2(1H)-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 15991321
methyl 2-[1-(4-methoxyphenyl)-7-methyl-3,9-dioxo-3,9-dihydrochromeno[2,3-c]pyrrol-2(1H)-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 15991325

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 15991342) is 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCOc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1.
What is the InChIKey of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is KRYDIKNFVCGMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O5S/c1-4-10-33-17-7-5-6-15(11-17)21-20-22(31)18-12-16(27)8-9-19(18)34-23(20)25(32)29(21)26-28-13(2)24(35-26)14(3)30/h5-9,11-12,21H,4,10H2,1-3H3.
What are the key properties of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 492.53 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 15991342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).