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

C28H21FN2O5S — CID 4893776

IUPAC1-(3,4-dimethoxyphenyl)-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1OC
InChIInChI=1S/C28H21FN2O5S/c1-13-9-14(2)23-21(10-13)37-28(30-23)31-24(15-5-7-19(34-3)20(11-15)35-4)22-25(32)17-12-16(29)6-8-18(17)36-26(22)27(31)33/h5-12,24H,1-4H3
InChIKeyLHMJRFKWNAEQDF-UHFFFAOYSA-N
MW516.55 g/mol
LogP5.93
Rot. Bonds4

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

1-(3,4-dimethoxyphenyl)-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4893776) has the molecular formula C28H21FN2O5S and a molecular weight of 516.55 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4893776
Molecular FormulaC28H21FN2O5S
Molecular Weight516.55 g/mol
Exact Mass516.12
IUPAC Name1-(3,4-dimethoxyphenyl)-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1OC
InChIInChI=1S/C28H21FN2O5S/c1-13-9-14(2)23-21(10-13)37-28(30-23)31-24(15-5-7-19(34-3)20(11-15)35-4)22-25(32)17-12-16(29)6-8-18(17)36-26(22)27(31)33/h5-12,24H,1-4H3
InChIKeyLHMJRFKWNAEQDF-UHFFFAOYSA-N
XLogP5.93
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-dimethoxyphenyl)-7-fluoro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707056
(1S)-1-(3,4-dimethoxyphenyl)-7-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2010092
2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707378
(1R)-1-(3,4-dimethoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1236620
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
1-(4-ethoxy-3-methoxyphenyl)-7-fluoro-2-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855523
7-fluoro-1-(3-fluorophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4893648
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)-1-(3,4-dimethoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707962
1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820764
ethyl 2-[1-(3,4-dimethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707424
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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4893776) is 1-(3,4-dimethoxyphenyl)-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc3c(C)cc(C)cc3s2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is LHMJRFKWNAEQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN2O5S/c1-13-9-14(2)23-21(10-13)37-28(30-23)31-24(15-5-7-19(34-3)20(11-15)35-4)22-25(32)17-12-16(29)6-8-18(17)36-26(22)27(31)33/h5-12,24H,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(3,4-dimethoxyphenyl)-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 516.55 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4893776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).