7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H29BrN2O5S — CID 4707843

IUPAC7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OCC
InChIInChI=1S/C29H29BrN2O5S/c1-5-7-8-13-36-22-11-9-18(14-23(22)35-6-2)25-24-26(33)20-15-19(30)10-12-21(20)37-27(24)28(34)32(25)29-31-16(3)17(4)38-29/h9-12,14-15,25H,5-8,13H2,1-4H3
InChIKeyOHEPSVXVXLJDDN-UHFFFAOYSA-N
MW597.53 g/mol
LogP7.35
Rot. Bonds9

About 7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4707843) has the molecular formula C29H29BrN2O5S and a molecular weight of 597.53 g/mol. Its IUPAC name is 7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4707843
Molecular FormulaC29H29BrN2O5S
Molecular Weight597.53 g/mol
Exact Mass596.10
IUPAC Name7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OCC
InChIInChI=1S/C29H29BrN2O5S/c1-5-7-8-13-36-22-11-9-18(14-23(22)35-6-2)25-24-26(33)20-15-19(30)10-12-21(20)37-27(24)28(34)32(25)29-31-16(3)17(4)38-29/h9-12,14-15,25H,5-8,13H2,1-4H3
InChIKeyOHEPSVXVXLJDDN-UHFFFAOYSA-N
XLogP7.35
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.53
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707877
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707654
1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707470
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
7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707698
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
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
7-bromo-2-(3-chlorophenyl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855150
methyl 2-[7-bromo-1-(4-ethoxy-3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707663
1-(3-ethoxy-4-pentoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707175
7-bromo-1-(4-butoxy-3-ethoxyphenyl)-2-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18879748
(1R)-7-bromo-1-(3,4-dichlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2019152

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4707843) is 7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)c(C)s2)cc1OCC.
What is the InChIKey of 7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is OHEPSVXVXLJDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN2O5S/c1-5-7-8-13-36-22-11-9-18(14-23(22)35-6-2)25-24-26(33)20-15-19(30)10-12-21(20)37-27(24)28(34)32(25)29-31-16(3)17(4)38-29/h9-12,14-15,25H,5-8,13H2,1-4H3.
What are the key properties of 7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 597.53 g/mol, XLogP of 7.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4707843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).