(3E)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C22H13F4N3OS — CID 134032456

IUPAC(3E)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C\c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H13F4N3OS/c23-15-4-1-12(2-5-15)20-27-16(11-31-20)9-13-7-8-29-19(13)28-18-10-14(22(24,25)26)3-6-17(18)21(29)30/h1-6,9-11H,7-8H2/b13-9+
InChIKeyMHXMQMDTXQINMP-UKTHLTGXSA-N
MW443.43 g/mol
LogP5.62
Rot. Bonds2

About (3E)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

(3E)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 134032456) has the molecular formula C22H13F4N3OS and a molecular weight of 443.43 g/mol. Its IUPAC name is (3E)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name(3E)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID134032456
Molecular FormulaC22H13F4N3OS
Molecular Weight443.43 g/mol
Exact Mass443.07
IUPAC Name(3E)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C\c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H13F4N3OS/c23-15-4-1-12(2-5-15)20-27-16(11-31-20)9-13-7-8-29-19(13)28-18-10-14(22(24,25)26)3-6-17(18)21(29)30/h1-6,9-11H,7-8H2/b13-9+
InChIKeyMHXMQMDTXQINMP-UKTHLTGXSA-N
XLogP5.62
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.43
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3E)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3E)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 134032456) is (3E)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3E)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3E)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is O=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C\c1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of (3E)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is MHXMQMDTXQINMP-UKTHLTGXSA-N. The full InChI is InChI=1S/C22H13F4N3OS/c23-15-4-1-12(2-5-15)20-27-16(11-31-20)9-13-7-8-29-19(13)28-18-10-14(22(24,25)26)3-6-17(18)21(29)30/h1-6,9-11H,7-8H2/b13-9+.
What are the key properties of (3E)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
(3E)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 443.43 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 134032456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).