(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine-7,3'-thietane]

C27H25FN6S2 — CID 70262249

IUPAC(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine-7,3'-thietane]
SMILESCc1cn(-c2ccc(/C=C3\CC4(CSC4)CN4C3=NNCC4c3ccc(F)cc3)c3ncsc23)cn1
InChIInChI=1S/C27H25FN6S2/c1-17-11-33(15-29-17)22-7-4-19(24-25(22)36-16-30-24)8-20-9-27(13-35-14-27)12-34-23(10-31-32-26(20)34)18-2-5-21(28)6-3-18/h2-8,11,15-16,23,31H,9-10,12-14H2,1H3/b20-8+
InChIKeyYSYWSQVVTVBZLF-DNTJNYDQSA-N
MW516.67 g/mol
LogP5.41
Rot. Bonds3

About (9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine-7,3'-thietane]

(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine-7,3'-thietane] (PubChem CID 70262249) has the molecular formula C27H25FN6S2 and a molecular weight of 516.67 g/mol. Its IUPAC name is (9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine-7,3'-thietane].

Molecular Properties

Compound Name(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine-7,3'-thietane]
PubChem CID70262249
Molecular FormulaC27H25FN6S2
Molecular Weight516.67 g/mol
Exact Mass516.16
IUPAC Name(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine-7,3'-thietane]
SMILESCc1cn(-c2ccc(/C=C3\CC4(CSC4)CN4C3=NNCC4c3ccc(F)cc3)c3ncsc23)cn1
InChIInChI=1S/C27H25FN6S2/c1-17-11-33(15-29-17)22-7-4-19(24-25(22)36-16-30-24)8-20-9-27(13-35-14-27)12-34-23(10-31-32-26(20)34)18-2-5-21(28)6-3-18/h2-8,11,15-16,23,31H,9-10,12-14H2,1H3/b20-8+
InChIKeyYSYWSQVVTVBZLF-DNTJNYDQSA-N
XLogP5.41
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine-7,3'-thietane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine-7,3'-thietane]?
The IUPAC name of (9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine-7,3'-thietane] (CID 70262249) is (9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine-7,3'-thietane].
What is the SMILES notation for (9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine-7,3'-thietane]?
The canonical SMILES for (9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine-7,3'-thietane] is Cc1cn(-c2ccc(/C=C3\CC4(CSC4)CN4C3=NNCC4c3ccc(F)cc3)c3ncsc23)cn1.
What is the InChIKey of (9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine-7,3'-thietane]?
The InChIKey is YSYWSQVVTVBZLF-DNTJNYDQSA-N. The full InChI is InChI=1S/C27H25FN6S2/c1-17-11-33(15-29-17)22-7-4-19(24-25(22)36-16-30-24)8-20-9-27(13-35-14-27)12-34-23(10-31-32-26(20)34)18-2-5-21(28)6-3-18/h2-8,11,15-16,23,31H,9-10,12-14H2,1H3/b20-8+.
What are the key properties of (9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine-7,3'-thietane]?
(9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine-7,3'-thietane] has a molecular weight of 516.67 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzothiazol-4-yl]methylidene]spiro[3,4,6,8-tetrahydro-2H-pyrido[2,1-c][1,2,4]triazine-7,3'-thietane] is sourced from PubChem (CID 70262249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).