(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

C23H19N5OS2 — CID 2309318

IUPAC(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
SMILESN#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C\c2cccs2)c(=O)n1-c1ccccc1
InChIInChI=1S/C23H19N5OS2/c24-15-18(21-26-25-20-11-5-2-6-12-27(20)21)23-28(16-8-3-1-4-9-16)22(29)19(31-23)14-17-10-7-13-30-17/h1,3-4,7-10,13-14H,2,5-6,11-12H2/b19-14-,23-18-
InChIKeyNGCIWEZQGSVKSR-HYMVUHNRSA-N
MW445.57 g/mol
LogP2.83
Rot. Bonds3

About (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

(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 (PubChem CID 2309318) has the molecular formula C23H19N5OS2 and a molecular weight of 445.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2309318
Molecular FormulaC23H19N5OS2
Molecular Weight445.57 g/mol
Exact Mass445.10
IUPAC Name(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
SMILESN#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C\c2cccs2)c(=O)n1-c1ccccc1
InChIInChI=1S/C23H19N5OS2/c24-15-18(21-26-25-20-11-5-2-6-12-27(20)21)23-28(16-8-3-1-4-9-16)22(29)19(31-23)14-17-10-7-13-30-17/h1,3-4,7-10,13-14H,2,5-6,11-12H2/b19-14-,23-18-
InChIKeyNGCIWEZQGSVKSR-HYMVUHNRSA-N
XLogP2.83
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C\c2cccs2)c(=O)n1-c1ccccc1.
What is the InChIKey of (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?
The InChIKey is NGCIWEZQGSVKSR-HYMVUHNRSA-N. The full InChI is InChI=1S/C23H19N5OS2/c24-15-18(21-26-25-20-11-5-2-6-12-27(20)21)23-28(16-8-3-1-4-9-16)22(29)19(31-23)14-17-10-7-13-30-17/h1,3-4,7-10,13-14H,2,5-6,11-12H2/b19-14-,23-18-.
What are the key properties of (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?
(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 has a molecular weight of 445.57 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2309318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).