2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H26N2O5S — CID 4707450

IUPAC2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1
InChIInChI=1S/C28H26N2O5S/c1-5-6-13-34-19-10-8-18(9-11-19)23-22-24(32)20-14-15(2)7-12-21(20)35-25(22)27(33)30(23)28-29-16(3)26(36-28)17(4)31/h7-12,14,23H,5-6,13H2,1-4H3
InChIKeyDIRWWMUCUZJLCO-UHFFFAOYSA-N
MW502.59 g/mol
LogP6.00
Rot. Bonds7

About 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4707450) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4707450
Molecular FormulaC28H26N2O5S
Molecular Weight502.59 g/mol
Exact Mass502.16
IUPAC Name2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1
InChIInChI=1S/C28H26N2O5S/c1-5-6-13-34-19-10-8-18(9-11-19)23-22-24(32)20-14-15(2)7-12-21(20)35-25(22)27(33)30(23)28-29-16(3)26(36-28)17(4)31/h7-12,14,23H,5-6,13H2,1-4H3
InChIKeyDIRWWMUCUZJLCO-UHFFFAOYSA-N
XLogP6.00
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 56.00
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

2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4503711
(1S)-2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27308485
methyl 4-methyl-2-[7-methyl-3,9-dioxo-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate
CID 4707524
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
ethyl 2-[7-fluoro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708424
methyl 2-[1-(4-butoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4525897
(1S)-2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27308573
ethyl 2-[1-(4-hexoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708150
ethyl 2-[3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3673766
ethyl 2-[1-(4-chlorophenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707385
2-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide
CID 2954498
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

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4707450) is 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1.
What is the InChIKey of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is DIRWWMUCUZJLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-5-6-13-34-19-10-8-18(9-11-19)23-22-24(32)20-14-15(2)7-12-21(20)35-25(22)27(33)30(23)28-29-16(3)26(36-28)17(4)31/h7-12,14,23H,5-6,13H2,1-4H3.
What are the key properties of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 502.59 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4707450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).