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

C32H25FN2O6S — CID 4708398

IUPAC2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1cc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)ccc1OCc1ccccc1
InChIInChI=1S/C32H25FN2O6S/c1-4-39-25-14-20(10-12-24(25)40-16-19-8-6-5-7-9-19)27-26-28(37)22-15-21(33)11-13-23(22)41-29(26)31(38)35(27)32-34-17(2)30(42-32)18(3)36/h5-15,27H,4,16H2,1-3H3
InChIKeyHUBMLXQYBSIXAP-UHFFFAOYSA-N
MW584.63 g/mol
LogP6.63
Rot. Bonds8

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

2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4708398) has the molecular formula C32H25FN2O6S and a molecular weight of 584.63 g/mol. Its IUPAC name is 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4708398
Molecular FormulaC32H25FN2O6S
Molecular Weight584.63 g/mol
Exact Mass584.14
IUPAC Name2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1cc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)ccc1OCc1ccccc1
InChIInChI=1S/C32H25FN2O6S/c1-4-39-25-14-20(10-12-24(25)40-16-19-8-6-5-7-9-19)27-26-28(37)22-15-21(33)11-13-23(22)41-29(26)31(38)35(27)32-34-17(2)30(42-32)18(3)36/h5-15,27H,4,16H2,1-3H3
InChIKeyHUBMLXQYBSIXAP-UHFFFAOYSA-N
XLogP6.63
TPSA98.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.63
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

ethyl 2-[7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708308
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
methyl 2-[7-bromo-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707833
ethyl 2-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707477
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707662
prop-2-enyl 2-[1-(3-ethoxy-4-propoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708389
ethyl 2-[1-(4-butoxy-3-methoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708302
(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
7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707069
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707796
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
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 4658850

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4708398) is 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-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)-1-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)ccc1OCc1ccccc1.
What is the InChIKey of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is HUBMLXQYBSIXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN2O6S/c1-4-39-25-14-20(10-12-24(25)40-16-19-8-6-5-7-9-19)27-26-28(37)22-15-21(33)11-13-23(22)41-29(26)31(38)35(27)32-34-17(2)30(42-32)18(3)36/h5-15,27H,4,16H2,1-3H3.
What are the key properties of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 584.63 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-phenylmethoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4708398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).