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

C27H24N2O4S — CID 4503540

IUPAC2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-tert-butylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(C(C)(C)C)cc2)nc1C
InChIInChI=1S/C27H24N2O4S/c1-14-24(15(2)30)34-26(28-14)29-21(16-10-12-17(13-11-16)27(3,4)5)20-22(31)18-8-6-7-9-19(18)33-23(20)25(29)32/h6-13,21H,1-5H3
InChIKeyQKQYMWYNMMKTNT-UHFFFAOYSA-N
MW472.57 g/mol
LogP5.81
Rot. Bonds3

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

2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-tert-butylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4503540) has the molecular formula C27H24N2O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-tert-butylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-tert-butylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4503540
Molecular FormulaC27H24N2O4S
Molecular Weight472.57 g/mol
Exact Mass472.15
IUPAC Name2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-tert-butylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(C(C)(C)C)cc2)nc1C
InChIInChI=1S/C27H24N2O4S/c1-14-24(15(2)30)34-26(28-14)29-21(16-10-12-17(13-11-16)27(3,4)5)20-22(31)18-8-6-7-9-19(18)33-23(20)25(29)32/h6-13,21H,1-5H3
InChIKeyQKQYMWYNMMKTNT-UHFFFAOYSA-N
XLogP5.81
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-ethylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4503542
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4503711
ethyl 4-methyl-2-[(1S)-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-thiazole-5-carboxylate
CID 2144224
ethyl 2-[(1S)-1-(4-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 1236927
ethyl 2-[(1R)-1-(4-chlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 2144238
(1R)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1303350
methyl 2-[1-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4503910
1-(4-tert-butylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3333231
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(4-ethylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707694
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
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-pyridin-4-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4503127
ethyl 2-[1-(3,4-dichlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4504095

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-tert-butylphenyl)-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-tert-butylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4503540) is 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-tert-butylphenyl)-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-tert-butylphenyl)-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-tert-butylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(C(C)(C)C)cc2)nc1C.
What is the InChIKey of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-tert-butylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is QKQYMWYNMMKTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4S/c1-14-24(15(2)30)34-26(28-14)29-21(16-10-12-17(13-11-16)27(3,4)5)20-22(31)18-8-6-7-9-19(18)33-23(20)25(29)32/h6-13,21H,1-5H3.
What are the key properties of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-tert-butylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-tert-butylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 472.57 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(4-tert-butylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4503540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).