methyl 2-[1-(3-chlorophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

C25H19ClN2O5S — CID 4708061

About methyl 2-[1-(3-chlorophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[1-(3-chlorophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4708061) has the molecular formula C25H19ClN2O5S and a molecular weight of 494.96 g/mol. Its IUPAC name is methyl 2-[1-(3-chlorophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[1-(3-chlorophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4708061
• Molecular Formula: C25H19ClN2O5S
• Molecular Weight: 494.96 g/mol
• Exact Mass: 494.07
• IUPAC Name: methyl 2-[1-(3-chlorophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2cccc(Cl)c2)nc1C
• InChI: InChI=1S/C25H19ClN2O5S/c1-11-8-16-17(9-12(11)2)33-21-18(20(16)29)19(14-6-5-7-15(26)10-14)28(23(21)30)25-27-13(3)22(34-25)24(31)32-4/h5-10,19H,1-4H3
• InChIKey: NTBGTHXMUHMQJK-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 89.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.96
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-chlorophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[1-(3-chlorophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4708061) is methyl 2-[1-(3-chlorophenyl)-6,7-dimethyl-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-[1-(3-chlorophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[1-(3-chlorophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2cccc(Cl)c2)nc1C.

What is the InChIKey of methyl 2-[1-(3-chlorophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is NTBGTHXMUHMQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O5S/c1-11-8-16-17(9-12(11)2)33-21-18(20(16)29)19(14-6-5-7-15(26)10-14)28(23(21)30)25-27-13(3)22(34-25)24(31)32-4/h5-10,19H,1-4H3.

What are the key properties of methyl 2-[1-(3-chlorophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

methyl 2-[1-(3-chlorophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 494.96 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-(3-chlorophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4708061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).