(2Z)-2-[(5Z)-5-[[16-[(Z)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile

C40H28N6O2S4 — CID 164759457

IUPAC(2Z)-2-[(5Z)-5-[[16-[(Z)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1\s/c(=C\c2cc3cc4c(cc3s2)-c2cc3sc(/C=c5\s/c(=C(\C#N)[N+]#[C-])n(CC)c5=O)cc3cc2C42CCCCC2)c(=O)n1CC
InChIInChI=1S/C40H28N6O2S4/c1-5-45-36(47)34(51-38(45)30(20-41)43-3)16-24-12-22-14-28-26(18-32(22)49-24)27-19-33-23(15-29(27)40(28)10-8-7-9-11-40)13-25(50-33)17-35-37(48)46(6-2)39(52-35)31(21-42)44-4/h12-19H,5-11H2,1-2H3/b34-16-,35-17-,38-30-,39-31+
InChIKeyRIUANJJOXFQAHG-WLQBTWCESA-N
MW752.97 g/mol
LogP6.59
Rot. Bonds4

About (2Z)-2-[(5Z)-5-[[16-[(Z)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(5Z)-5-[[16-[(Z)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile (PubChem CID 164759457) has the molecular formula C40H28N6O2S4 and a molecular weight of 752.97 g/mol. Its IUPAC name is (2Z)-2-[(5Z)-5-[[16-[(Z)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(5Z)-5-[[16-[(Z)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile
PubChem CID164759457
Molecular FormulaC40H28N6O2S4
Molecular Weight752.97 g/mol
Exact Mass752.12
IUPAC Name(2Z)-2-[(5Z)-5-[[16-[(Z)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=c1\s/c(=C\c2cc3cc4c(cc3s2)-c2cc3sc(/C=c5\s/c(=C(\C#N)[N+]#[C-])n(CC)c5=O)cc3cc2C42CCCCC2)c(=O)n1CC
InChIInChI=1S/C40H28N6O2S4/c1-5-45-36(47)34(51-38(45)30(20-41)43-3)16-24-12-22-14-28-26(18-32(22)49-24)27-19-33-23(15-29(27)40(28)10-8-7-9-11-40)13-25(50-33)17-35-37(48)46(6-2)39(52-35)31(21-42)44-4/h12-19H,5-11H2,1-2H3/b34-16-,35-17-,38-30-,39-31+
InChIKeyRIUANJJOXFQAHG-WLQBTWCESA-N
XLogP6.59
TPSA100.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.97
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2Z)-2-[(5Z)-5-[[16-[(Z)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5Z)-5-[[16-[(Z)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[(5Z)-5-[[16-[(Z)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile (CID 164759457) is (2Z)-2-[(5Z)-5-[[16-[(Z)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[(5Z)-5-[[16-[(Z)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[(5Z)-5-[[16-[(Z)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=c1\s/c(=C\c2cc3cc4c(cc3s2)-c2cc3sc(/C=c5\s/c(=C(\C#N)[N+]#[C-])n(CC)c5=O)cc3cc2C42CCCCC2)c(=O)n1CC.
What is the InChIKey of (2Z)-2-[(5Z)-5-[[16-[(Z)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile?
The InChIKey is RIUANJJOXFQAHG-WLQBTWCESA-N. The full InChI is InChI=1S/C40H28N6O2S4/c1-5-45-36(47)34(51-38(45)30(20-41)43-3)16-24-12-22-14-28-26(18-32(22)49-24)27-19-33-23(15-29(27)40(28)10-8-7-9-11-40)13-25(50-33)17-35-37(48)46(6-2)39(52-35)31(21-42)44-4/h12-19H,5-11H2,1-2H3/b34-16-,35-17-,38-30-,39-31+.
What are the key properties of (2Z)-2-[(5Z)-5-[[16-[(Z)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[(5Z)-5-[[16-[(Z)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile has a molecular weight of 752.97 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5Z)-5-[[16-[(Z)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 164759457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).