prop-2-enyl 2-(3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate

C25H18N2O5S — CID 4660584

IUPACprop-2-enyl 2-(3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccccc2)nc1C
InChIInChI=1S/C25H18N2O5S/c1-3-13-31-24(30)22-14(2)26-25(33-22)27-19(15-9-5-4-6-10-15)18-20(28)16-11-7-8-12-17(16)32-21(18)23(27)29/h3-12,19H,1,13H2,2H3
InChIKeyUCOHKDDHMWOLPS-UHFFFAOYSA-N
MW458.50 g/mol
LogP4.65
Rot. Bonds5

About prop-2-enyl 2-(3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-(3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4660584) has the molecular formula C25H18N2O5S and a molecular weight of 458.50 g/mol. Its IUPAC name is prop-2-enyl 2-(3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-(3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID4660584
Molecular FormulaC25H18N2O5S
Molecular Weight458.50 g/mol
Exact Mass458.09
IUPAC Nameprop-2-enyl 2-(3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccccc2)nc1C
InChIInChI=1S/C25H18N2O5S/c1-3-13-31-24(30)22-14(2)26-25(33-22)27-19(15-9-5-4-6-10-15)18-20(28)16-11-7-8-12-17(16)32-21(18)23(27)29/h3-12,19H,1,13H2,2H3
InChIKeyUCOHKDDHMWOLPS-UHFFFAOYSA-N
XLogP4.65
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of prop-2-enyl 2-(3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate (CID 4660584) is prop-2-enyl 2-(3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 2-(3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for prop-2-enyl 2-(3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccccc2)nc1C.
What is the InChIKey of prop-2-enyl 2-(3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is UCOHKDDHMWOLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O5S/c1-3-13-31-24(30)22-14(2)26-25(33-22)27-19(15-9-5-4-6-10-15)18-20(28)16-11-7-8-12-17(16)32-21(18)23(27)29/h3-12,19H,1,13H2,2H3.
What are the key properties of prop-2-enyl 2-(3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate?
prop-2-enyl 2-(3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 458.50 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4660584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).