1-(4-ethoxyphenyl)-2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H19FN2O4S — CID 4888521

IUPAC1-(4-ethoxyphenyl)-2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C27H19FN2O4S/c1-3-33-17-8-5-15(6-9-17)23-22-24(31)18-12-14(2)4-11-20(18)34-25(22)26(32)30(23)27-29-19-10-7-16(28)13-21(19)35-27/h4-13,23H,3H2,1-2H3
InChIKeyWBCXEPURUQMDAM-UHFFFAOYSA-N
MW486.52 g/mol
LogP6.00
Rot. Bonds4

About 1-(4-ethoxyphenyl)-2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-ethoxyphenyl)-2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4888521) has the molecular formula C27H19FN2O4S and a molecular weight of 486.52 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4888521
Molecular FormulaC27H19FN2O4S
Molecular Weight486.52 g/mol
Exact Mass486.10
IUPAC Name1-(4-ethoxyphenyl)-2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C27H19FN2O4S/c1-3-33-17-8-5-15(6-9-17)23-22-24(31)18-12-14(2)4-11-20(18)34-25(22)26(32)30(23)27-29-19-10-7-16(28)13-21(19)35-27/h4-13,23H,3H2,1-2H3
InChIKeyWBCXEPURUQMDAM-UHFFFAOYSA-N
XLogP6.00
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41074707
2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4911457
2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1-(4-propan-2-yloxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4892207
1-(4-ethoxyphenyl)-7-methyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819278
2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4708421
7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-ethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5112330
(1S)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2041168
(1R)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2041169
2-(4-ethoxyphenyl)-7-methyl-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857316
(1S)-2-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2040182
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-ethoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707946
2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4535361

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(4-ethoxyphenyl)-2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4888521) is 1-(4-ethoxyphenyl)-2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is WBCXEPURUQMDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN2O4S/c1-3-33-17-8-5-15(6-9-17)23-22-24(31)18-12-14(2)4-11-20(18)34-25(22)26(32)30(23)27-29-19-10-7-16(28)13-21(19)35-27/h4-13,23H,3H2,1-2H3.
What are the key properties of 1-(4-ethoxyphenyl)-2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(4-ethoxyphenyl)-2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 486.52 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4888521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).