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

C29H23N5O2S — CID 3550816

IUPAC2-[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
SMILESN#CC(c1nnc2n1CCCCC2)=c1sc(=Cc2c(O)ccc3ccccc23)c(=O)n1-c1ccccc1
InChIInChI=1S/C29H23N5O2S/c30-18-23(27-32-31-26-13-5-2-8-16-33(26)27)29-34(20-10-3-1-4-11-20)28(36)25(37-29)17-22-21-12-7-6-9-19(21)14-15-24(22)35/h1,3-4,6-7,9-12,14-15,17,35H,2,5,8,13,16H2
InChIKeyCOQYTLMHVIAWCX-UHFFFAOYSA-N
MW505.60 g/mol
LogP3.63
Rot. Bonds3

About 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

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 (PubChem CID 3550816) has the molecular formula C29H23N5O2S and a molecular weight of 505.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID3550816
Molecular FormulaC29H23N5O2S
Molecular Weight505.60 g/mol
Exact Mass505.16
IUPAC Name2-[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
SMILESN#CC(c1nnc2n1CCCCC2)=c1sc(=Cc2c(O)ccc3ccccc23)c(=O)n1-c1ccccc1
InChIInChI=1S/C29H23N5O2S/c30-18-23(27-32-31-26-13-5-2-8-16-33(26)27)29-34(20-10-3-1-4-11-20)28(36)25(37-29)17-22-21-12-7-6-9-19(21)14-15-24(22)35/h1,3-4,6-7,9-12,14-15,17,35H,2,5,8,13,16H2
InChIKeyCOQYTLMHVIAWCX-UHFFFAOYSA-N
XLogP3.63
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC(c1nnc2n1CCCCC2)=c1sc(=Cc2c(O)ccc3ccccc23)c(=O)n1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is COQYTLMHVIAWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O2S/c30-18-23(27-32-31-26-13-5-2-8-16-33(26)27)29-34(20-10-3-1-4-11-20)28(36)25(37-29)17-22-21-12-7-6-9-19(21)14-15-24(22)35/h1,3-4,6-7,9-12,14-15,17,35H,2,5,8,13,16H2.
What are the key properties of 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?
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 has a molecular weight of 505.60 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3550816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).