(2Z)-2-[5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)acetonitrile

C30H39N5O2S — CID 71023835

IUPAC(2Z)-2-[5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)acetonitrile
SMILESCCn1c(=O)c(=CNc2cccc(CCN3CC[C@H]4CCCC[C@@H]4C3)c2)s/c1=C(/C#N)C1=NC(C)(C)CO1
InChIInChI=1S/C30H39N5O2S/c1-4-35-28(36)26(38-29(35)25(17-31)27-33-30(2,3)20-37-27)18-32-24-11-7-8-21(16-24)12-14-34-15-13-22-9-5-6-10-23(22)19-34/h7-8,11,16,18,22-23,32H,4-6,9-10,12-15,19-20H2,1-3H3/b26-18?,29-25-/t22-,23-/m1/s1
InChIKeyFIQJREFMEQZSNC-NISSGYMQSA-N
MW533.74 g/mol
LogP3.72
Rot. Bonds7

About (2Z)-2-[5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)acetonitrile

(2Z)-2-[5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)acetonitrile (PubChem CID 71023835) has the molecular formula C30H39N5O2S and a molecular weight of 533.74 g/mol. Its IUPAC name is (2Z)-2-[5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)acetonitrile
PubChem CID71023835
Molecular FormulaC30H39N5O2S
Molecular Weight533.74 g/mol
Exact Mass533.28
IUPAC Name(2Z)-2-[5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)acetonitrile
SMILESCCn1c(=O)c(=CNc2cccc(CCN3CC[C@H]4CCCC[C@@H]4C3)c2)s/c1=C(/C#N)C1=NC(C)(C)CO1
InChIInChI=1S/C30H39N5O2S/c1-4-35-28(36)26(38-29(35)25(17-31)27-33-30(2,3)20-37-27)18-32-24-11-7-8-21(16-24)12-14-34-15-13-22-9-5-6-10-23(22)19-34/h7-8,11,16,18,22-23,32H,4-6,9-10,12-15,19-20H2,1-3H3/b26-18?,29-25-/t22-,23-/m1/s1
InChIKeyFIQJREFMEQZSNC-NISSGYMQSA-N
XLogP3.72
TPSA82.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.74
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2Z)-2-[5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)acetonitrile?
The IUPAC name of (2Z)-2-[5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)acetonitrile (CID 71023835) is (2Z)-2-[5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)acetonitrile.
What is the SMILES notation for (2Z)-2-[5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)acetonitrile?
The canonical SMILES for (2Z)-2-[5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)acetonitrile is CCn1c(=O)c(=CNc2cccc(CCN3CC[C@H]4CCCC[C@@H]4C3)c2)s/c1=C(/C#N)C1=NC(C)(C)CO1.
What is the InChIKey of (2Z)-2-[5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)acetonitrile?
The InChIKey is FIQJREFMEQZSNC-NISSGYMQSA-N. The full InChI is InChI=1S/C30H39N5O2S/c1-4-35-28(36)26(38-29(35)25(17-31)27-33-30(2,3)20-37-27)18-32-24-11-7-8-21(16-24)12-14-34-15-13-22-9-5-6-10-23(22)19-34/h7-8,11,16,18,22-23,32H,4-6,9-10,12-15,19-20H2,1-3H3/b26-18?,29-25-/t22-,23-/m1/s1.
What are the key properties of (2Z)-2-[5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)acetonitrile?
(2Z)-2-[5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)acetonitrile has a molecular weight of 533.74 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[5-[[3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)acetonitrile is sourced from PubChem (CID 71023835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).