2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H26N2O3S — CID 3261396

IUPAC2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1cc2oc3c(c(=O)c2cc1C)C(c1ccc(C(C)C)cc1)N(c1nc(C)c(C)s1)C3=O
InChIInChI=1S/C27H26N2O3S/c1-13(2)18-7-9-19(10-8-18)23-22-24(30)20-11-14(3)15(4)12-21(20)32-25(22)26(31)29(23)27-28-16(5)17(6)33-27/h7-13,23H,1-6H3
InChIKeyUSNMXEKAKBIQRN-UHFFFAOYSA-N
MW458.58 g/mol
LogP6.36
Rot. Bonds3

About 2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 3261396) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is 2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID3261396
Molecular FormulaC27H26N2O3S
Molecular Weight458.58 g/mol
Exact Mass458.17
IUPAC Name2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1cc2oc3c(c(=O)c2cc1C)C(c1ccc(C(C)C)cc1)N(c1nc(C)c(C)s1)C3=O
InChIInChI=1S/C27H26N2O3S/c1-13(2)18-7-9-19(10-8-18)23-22-24(30)20-11-14(3)15(4)12-21(20)32-25(22)26(31)29(23)27-28-16(5)17(6)33-27/h7-13,23H,1-6H3
InChIKeyUSNMXEKAKBIQRN-UHFFFAOYSA-N
XLogP6.36
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 3261396) is 2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1cc2oc3c(c(=O)c2cc1C)C(c1ccc(C(C)C)cc1)N(c1nc(C)c(C)s1)C3=O.
What is the InChIKey of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is USNMXEKAKBIQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3S/c1-13(2)18-7-9-19(10-8-18)23-22-24(30)20-11-14(3)15(4)12-21(20)32-25(22)26(31)29(23)27-28-16(5)17(6)33-27/h7-13,23H,1-6H3.
What are the key properties of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 458.58 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 3261396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).