(2E)-2-(1,3-benzothiazol-2-yl)-2-[5-[(5E)-5-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-chlorophenyl)-1,3,4-thiadiazol-2-ylidene]acetonitrile

C34H16Cl2N8S4 — CID 11468262

IUPAC(2E)-2-(1,3-benzothiazol-2-yl)-2-[5-[(5E)-5-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-chlorophenyl)-1,3,4-thiadiazol-2-ylidene]acetonitrile
SMILESN#C/C(=C1\SC(C2=NN(c3ccc(Cl)cc3)/C(=C(/C#N)c3nc4ccccc4s3)S2)=NN1c1ccc(Cl)cc1)c1nc2ccccc2s1
InChIInChI=1S/C34H16Cl2N8S4/c35-19-9-13-21(14-10-19)43-33(23(17-37)29-39-25-5-1-3-7-27(25)45-29)47-31(41-43)32-42-44(22-15-11-20(36)12-16-22)34(48-32)24(18-38)30-40-26-6-2-4-8-28(26)46-30/h1-16H/b33-23+,34-24+
InChIKeyRZVQPKQHEUXRJY-IENBMRAWSA-N
MW735.73 g/mol
LogP10.43
Rot. Bonds5

About (2E)-2-(1,3-benzothiazol-2-yl)-2-[5-[(5E)-5-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-chlorophenyl)-1,3,4-thiadiazol-2-ylidene]acetonitrile

(2E)-2-(1,3-benzothiazol-2-yl)-2-[5-[(5E)-5-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-chlorophenyl)-1,3,4-thiadiazol-2-ylidene]acetonitrile (PubChem CID 11468262) has the molecular formula C34H16Cl2N8S4 and a molecular weight of 735.73 g/mol. Its IUPAC name is (2E)-2-(1,3-benzothiazol-2-yl)-2-[5-[(5E)-5-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-chlorophenyl)-1,3,4-thiadiazol-2-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-(1,3-benzothiazol-2-yl)-2-[5-[(5E)-5-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-chlorophenyl)-1,3,4-thiadiazol-2-ylidene]acetonitrile
PubChem CID11468262
Molecular FormulaC34H16Cl2N8S4
Molecular Weight735.73 g/mol
Exact Mass733.98
IUPAC Name(2E)-2-(1,3-benzothiazol-2-yl)-2-[5-[(5E)-5-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-chlorophenyl)-1,3,4-thiadiazol-2-ylidene]acetonitrile
SMILESN#C/C(=C1\SC(C2=NN(c3ccc(Cl)cc3)/C(=C(/C#N)c3nc4ccccc4s3)S2)=NN1c1ccc(Cl)cc1)c1nc2ccccc2s1
InChIInChI=1S/C34H16Cl2N8S4/c35-19-9-13-21(14-10-19)43-33(23(17-37)29-39-25-5-1-3-7-27(25)45-29)47-31(41-43)32-42-44(22-15-11-20(36)12-16-22)34(48-32)24(18-38)30-40-26-6-2-4-8-28(26)46-30/h1-16H/b33-23+,34-24+
InChIKeyRZVQPKQHEUXRJY-IENBMRAWSA-N
XLogP10.43
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.73
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2E)-2-(1,3-benzothiazol-2-yl)-2-[5-[(5E)-5-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-chlorophenyl)-1,3,4-thiadiazol-2-ylidene]acetonitrile with MolForge

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Related Compounds

(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(4Z,5E)-4,5-bis[(4-chlorophenyl)hydrazinylidene]-3-phenyl-1,3-thiazolidin-2-ylidene]acetonitrile
CID 101271304
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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1,3-benzothiazol-2-yl)-2-[5-[(5E)-5-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-chlorophenyl)-1,3,4-thiadiazol-2-ylidene]acetonitrile?
The IUPAC name of (2E)-2-(1,3-benzothiazol-2-yl)-2-[5-[(5E)-5-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-chlorophenyl)-1,3,4-thiadiazol-2-ylidene]acetonitrile (CID 11468262) is (2E)-2-(1,3-benzothiazol-2-yl)-2-[5-[(5E)-5-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-chlorophenyl)-1,3,4-thiadiazol-2-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-(1,3-benzothiazol-2-yl)-2-[5-[(5E)-5-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-chlorophenyl)-1,3,4-thiadiazol-2-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-(1,3-benzothiazol-2-yl)-2-[5-[(5E)-5-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-chlorophenyl)-1,3,4-thiadiazol-2-ylidene]acetonitrile is N#C/C(=C1\SC(C2=NN(c3ccc(Cl)cc3)/C(=C(/C#N)c3nc4ccccc4s3)S2)=NN1c1ccc(Cl)cc1)c1nc2ccccc2s1.
What is the InChIKey of (2E)-2-(1,3-benzothiazol-2-yl)-2-[5-[(5E)-5-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-chlorophenyl)-1,3,4-thiadiazol-2-ylidene]acetonitrile?
The InChIKey is RZVQPKQHEUXRJY-IENBMRAWSA-N. The full InChI is InChI=1S/C34H16Cl2N8S4/c35-19-9-13-21(14-10-19)43-33(23(17-37)29-39-25-5-1-3-7-27(25)45-29)47-31(41-43)32-42-44(22-15-11-20(36)12-16-22)34(48-32)24(18-38)30-40-26-6-2-4-8-28(26)46-30/h1-16H/b33-23+,34-24+.
What are the key properties of (2E)-2-(1,3-benzothiazol-2-yl)-2-[5-[(5E)-5-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-chlorophenyl)-1,3,4-thiadiazol-2-ylidene]acetonitrile?
(2E)-2-(1,3-benzothiazol-2-yl)-2-[5-[(5E)-5-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-chlorophenyl)-1,3,4-thiadiazol-2-ylidene]acetonitrile has a molecular weight of 735.73 g/mol, XLogP of 10.43, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1,3-benzothiazol-2-yl)-2-[5-[(5E)-5-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-chlorophenyl)-1,3,4-thiadiazol-2-ylidene]acetonitrile is sourced from PubChem (CID 11468262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).