(2E)-2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile

C25H21N5O2S — CID 2309051

IUPAC(2E)-2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
SMILESN#C/C(c1nnc2n1CCCCC2)=c1\s/c(=C\c2ccc(O)cc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C25H21N5O2S/c26-16-20(23-28-27-22-9-5-2-6-14-29(22)23)25-30(18-7-3-1-4-8-18)24(32)21(33-25)15-17-10-12-19(31)13-11-17/h1,3-4,7-8,10-13,15,31H,2,5-6,9,14H2/b21-15-,25-20+
InChIKeyBXVCKXBYRZTIAW-DDJQOXGASA-N
MW455.54 g/mol
LogP2.47
Rot. Bonds3

About (2E)-2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile

(2E)-2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile (PubChem CID 2309051) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is (2E)-2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile.

Molecular Properties

Compound Name(2E)-2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
PubChem CID2309051
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC Name(2E)-2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
SMILESN#C/C(c1nnc2n1CCCCC2)=c1\s/c(=C\c2ccc(O)cc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C25H21N5O2S/c26-16-20(23-28-27-22-9-5-2-6-14-29(22)23)25-30(18-7-3-1-4-8-18)24(32)21(33-25)15-17-10-12-19(31)13-11-17/h1,3-4,7-8,10-13,15,31H,2,5-6,9,14H2/b21-15-,25-20+
InChIKeyBXVCKXBYRZTIAW-DDJQOXGASA-N
XLogP2.47
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2E)-2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile with MolForge

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Related Compounds

(2Z)-2-[(5Z)-4-oxo-3-phenyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
CID 2309318
2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
CID 4991485
(2Z)-2-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
CID 2317342
2-[5-[(2-hydroxynaphthalen-1-yl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
CID 3550816
(2Z)-2-[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
CID 2310919
2-[5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
CID 3309657
2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
CID 2999335
(2Z)-2-[(5E)-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
CID 2315615
(2E)-2-[(5Z)-4-oxo-3-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile
CID 2312086
(Z)-3-(4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 135878188
(E)-3-(4-hydroxyphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile;hydrobromide
CID 135576433
(E)-3-(4-phenylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 6213822

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile?
The IUPAC name of (2E)-2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile (CID 2309051) is (2E)-2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile.
What is the SMILES notation for (2E)-2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile?
The canonical SMILES for (2E)-2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile is N#C/C(c1nnc2n1CCCCC2)=c1\s/c(=C\c2ccc(O)cc2)c(=O)n1-c1ccccc1.
What is the InChIKey of (2E)-2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile?
The InChIKey is BXVCKXBYRZTIAW-DDJQOXGASA-N. The full InChI is InChI=1S/C25H21N5O2S/c26-16-20(23-28-27-22-9-5-2-6-14-29(22)23)25-30(18-7-3-1-4-8-18)24(32)21(33-25)15-17-10-12-19(31)13-11-17/h1,3-4,7-8,10-13,15,31H,2,5-6,9,14H2/b21-15-,25-20+.
What are the key properties of (2E)-2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile?
(2E)-2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile has a molecular weight of 455.54 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile is sourced from PubChem (CID 2309051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).