2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H26N2O4S — CID 4503329

IUPAC2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1nc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccc(OCCC(C)C)c2)sc1C
InChIInChI=1S/C27H26N2O4S/c1-15(2)12-13-32-19-9-7-8-18(14-19)23-22-24(30)20-10-5-6-11-21(20)33-25(22)26(31)29(23)27-28-16(3)17(4)34-27/h5-11,14-15,23H,12-13H2,1-4H3
InChIKeyHHADOVRHLGBLNX-UHFFFAOYSA-N
MW474.58 g/mol
LogP6.04
Rot. Bonds6

About 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4503329) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4503329
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Name2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1nc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccc(OCCC(C)C)c2)sc1C
InChIInChI=1S/C27H26N2O4S/c1-15(2)12-13-32-19-9-7-8-18(14-19)23-22-24(30)20-10-5-6-11-21(20)33-25(22)26(31)29(23)27-28-16(3)17(4)34-27/h5-11,14-15,23H,12-13H2,1-4H3
InChIKeyHHADOVRHLGBLNX-UHFFFAOYSA-N
XLogP6.04
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4503329) is 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccc(OCCC(C)C)c2)sc1C.
What is the InChIKey of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is HHADOVRHLGBLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-15(2)12-13-32-19-9-7-8-18(14-19)23-22-24(30)20-10-5-6-11-21(20)33-25(22)26(31)29(23)27-28-16(3)17(4)34-27/h5-11,14-15,23H,12-13H2,1-4H3.
What are the key properties of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 474.58 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4503329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).