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

C22H15FN4O5S — CID 18820720

IUPAC7-fluoro-1-(4-nitrophenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C22H15FN4O5S/c1-2-3-16-24-25-22(33-16)26-18(11-4-7-13(8-5-11)27(30)31)17-19(28)14-10-12(23)6-9-15(14)32-20(17)21(26)29/h4-10,18H,2-3H2,1H3
InChIKeyAYKVUTPFPIUMQS-UHFFFAOYSA-N
MW466.45 g/mol
LogP4.39
Rot. Bonds5

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

7-fluoro-1-(4-nitrophenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18820720) has the molecular formula C22H15FN4O5S and a molecular weight of 466.45 g/mol. Its IUPAC name is 7-fluoro-1-(4-nitrophenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-fluoro-1-(4-nitrophenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18820720
Molecular FormulaC22H15FN4O5S
Molecular Weight466.45 g/mol
Exact Mass466.07
IUPAC Name7-fluoro-1-(4-nitrophenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C22H15FN4O5S/c1-2-3-16-24-25-22(33-16)26-18(11-4-7-13(8-5-11)27(30)31)17-19(28)14-10-12(23)6-9-15(14)32-20(17)21(26)29/h4-10,18H,2-3H2,1H3
InChIKeyAYKVUTPFPIUMQS-UHFFFAOYSA-N
XLogP4.39
TPSA119.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
(1R)-1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27308568
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
1-(4-ethylphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819209
7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3933576
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-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820734
1-(4-bromophenyl)-7-chloro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819396
(1S)-7-fluoro-2-methyl-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 92951290
(1R)-1-(4-chlorophenyl)-7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2000962
7-chloro-1-(3,4-dichlorophenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819395
1-(4-methylsulfanylphenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819075

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-(4-nitrophenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-fluoro-1-(4-nitrophenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18820720) is 7-fluoro-1-(4-nitrophenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-fluoro-1-(4-nitrophenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-fluoro-1-(4-nitrophenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 7-fluoro-1-(4-nitrophenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is AYKVUTPFPIUMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O5S/c1-2-3-16-24-25-22(33-16)26-18(11-4-7-13(8-5-11)27(30)31)17-19(28)14-10-12(23)6-9-15(14)32-20(17)21(26)29/h4-10,18H,2-3H2,1H3.
What are the key properties of 7-fluoro-1-(4-nitrophenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-fluoro-1-(4-nitrophenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 466.45 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-(4-nitrophenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18820720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).