(1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H24N2O4S — CID 2143870

IUPAC(1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1
InChIInChI=1S/C26H24N2O4S/c1-6-31-18-9-7-8-17(12-18)22-21-23(29)19-10-13(2)14(3)11-20(19)32-24(21)25(30)28(22)26-27-15(4)16(5)33-26/h7-12,22H,6H2,1-5H3/t22-/m0/s1
InChIKeyFJJRDSGPRRJPKZ-QFIPXVFZSA-N
MW460.56 g/mol
LogP5.63
Rot. Bonds4

About (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2143870) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2143870
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Name(1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1
InChIInChI=1S/C26H24N2O4S/c1-6-31-18-9-7-8-17(12-18)22-21-23(29)19-10-13(2)14(3)11-20(19)32-24(21)25(30)28(22)26-27-15(4)16(5)33-26/h7-12,22H,6H2,1-5H3/t22-/m0/s1
InChIKeyFJJRDSGPRRJPKZ-QFIPXVFZSA-N
XLogP5.63
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-(3-ethoxyphenyl)-6,7-dimethyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707024
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-ethoxy-3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707950
1-(3-ethoxyphenyl)-6,7-dimethyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819766
2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4242620
7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6-methyl-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19134287
1-(3-ethoxyphenyl)-6,7-dimethyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4906400
ethyl 2-[6,7-dimethyl-1-[3-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708103
methyl 2-[6,7-dimethyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708096
1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4708024
1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707931
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

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2143870) is (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)c1.
What is the InChIKey of (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is FJJRDSGPRRJPKZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-6-31-18-9-7-8-17(12-18)22-21-23(29)19-10-13(2)14(3)11-20(19)32-24(21)25(30)28(22)26-27-15(4)16(5)33-26/h7-12,22H,6H2,1-5H3/t22-/m0/s1.
What are the key properties of (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 460.56 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2143870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).