2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C24H18FN3O4S — CID 4707359

IUPAC2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nnc(CC)s2)c1
InChIInChI=1S/C24H18FN3O4S/c1-3-10-31-15-7-5-6-13(11-15)20-19-21(29)16-12-14(25)8-9-17(16)32-22(19)23(30)28(20)24-27-26-18(4-2)33-24/h3,5-9,11-12,20H,1,4,10H2,2H3
InChIKeyCPUILCPRKPVPEU-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.66
Rot. Bonds6

About 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4707359) has the molecular formula C24H18FN3O4S and a molecular weight of 463.49 g/mol. Its IUPAC name is 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4707359
Molecular FormulaC24H18FN3O4S
Molecular Weight463.49 g/mol
Exact Mass463.10
IUPAC Name2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nnc(CC)s2)c1
InChIInChI=1S/C24H18FN3O4S/c1-3-10-31-15-7-5-6-13(11-15)20-19-21(29)16-12-14(25)8-9-17(16)32-22(19)23(30)28(20)24-27-26-18(4-2)33-24/h3,5-9,11-12,20H,1,4,10H2,2H3
InChIKeyCPUILCPRKPVPEU-UHFFFAOYSA-N
XLogP4.66
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-1-(3-prop-2-enoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819419
7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819263
1-(3-ethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4240108
(1S)-7-fluoro-2-(6-methyl-2-pyridinyl)-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40841727
7-fluoro-1-(3-prop-2-enoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4708892
1-(4-butoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707345
1-(4-tert-butylphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707337
7-ethyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23473171
2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707378
1-(3-chlorophenyl)-7-ethyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23473181
7-fluoro-1-(3-fluorophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4893648
7-fluoro-1-(4-propoxyphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820728

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4707359) is 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nnc(CC)s2)c1.
What is the InChIKey of 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is CPUILCPRKPVPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O4S/c1-3-10-31-15-7-5-6-13(11-15)20-19-21(29)16-12-14(25)8-9-17(16)32-22(19)23(30)28(20)24-27-26-18(4-2)33-24/h3,5-9,11-12,20H,1,4,10H2,2H3.
What are the key properties of 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 463.49 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-fluoro-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4707359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).