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

C26H21BrN2O7S — CID 4707663

IUPACmethyl 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
SMILESCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC
InChIInChI=1S/C26H21BrN2O7S/c1-5-35-17-8-6-13(10-18(17)33-3)20-19-21(30)15-11-14(27)7-9-16(15)36-22(19)24(31)29(20)26-28-12(2)23(37-26)25(32)34-4/h6-11,20H,5H2,1-4H3
InChIKeyDQAWMWKPOMSVHM-UHFFFAOYSA-N
MW585.43 g/mol
LogP5.26
Rot. Bonds6

About 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

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 (PubChem CID 4707663) has the molecular formula C26H21BrN2O7S and a molecular weight of 585.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID4707663
Molecular FormulaC26H21BrN2O7S
Molecular Weight585.43 g/mol
Exact Mass584.03
IUPAC Namemethyl 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
SMILESCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC
InChIInChI=1S/C26H21BrN2O7S/c1-5-35-17-8-6-13(10-18(17)33-3)20-19-21(30)15-11-14(27)7-9-16(15)36-22(19)24(31)29(20)26-28-12(2)23(37-26)25(32)34-4/h6-11,20H,5H2,1-4H3
InChIKeyDQAWMWKPOMSVHM-UHFFFAOYSA-N
XLogP5.26
TPSA108.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.43
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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
methyl 2-[1-(4-butoxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707472
methyl 2-[7-bromo-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707619
methyl 2-[1-(3-ethoxy-4-propoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708114
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
methyl 2-[1-(4-butoxy-3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4525900
prop-2-enyl 2-[7-bromo-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707732
methyl 2-[1-[4-(2-amino-2-oxoethoxy)phenyl]-7-bromo-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707867
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
ethyl 2-[7-bromo-1-(3-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707792

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC.
What is the InChIKey of 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?
The InChIKey is DQAWMWKPOMSVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O7S/c1-5-35-17-8-6-13(10-18(17)33-3)20-19-21(30)15-11-14(27)7-9-16(15)36-22(19)24(31)29(20)26-28-12(2)23(37-26)25(32)34-4/h6-11,20H,5H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 585.43 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4707663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).