2-(1,3-benzothiazol-2-yl)-2-[6'-[1,3-benzothiazol-2-yl(cyano)methyl]-2',7'-dihexyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetonitrile

C50H44N4O3S2 — CID 91108136

IUPAC2-(1,3-benzothiazol-2-yl)-2-[6'-[1,3-benzothiazol-2-yl(cyano)methyl]-2',7'-dihexyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetonitrile
SMILESCCCCCCc1cc2c(cc1C(C#N)c1nc3ccccc3s1)Oc1cc(C(C#N)c3nc4ccccc4s3)c(CCCCCC)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C50H44N4O3S2/c1-3-5-7-9-17-31-25-39-43(27-34(31)36(29-51)47-53-41-21-13-15-23-45(41)58-47)56-44-28-35(37(30-52)48-54-42-22-14-16-24-46(42)59-48)32(18-10-8-6-4-2)26-40(44)50(39)38-20-12-11-19-33(38)49(55)57-50/h11-16,19-28,36-37H,3-10,17-18H2,1-2H3
InChIKeyPKGZBZQCTUGVCU-UHFFFAOYSA-N
MW813.06 g/mol
LogP13.03
Rot. Bonds14

About 2-(1,3-benzothiazol-2-yl)-2-[6'-[1,3-benzothiazol-2-yl(cyano)methyl]-2',7'-dihexyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetonitrile

2-(1,3-benzothiazol-2-yl)-2-[6'-[1,3-benzothiazol-2-yl(cyano)methyl]-2',7'-dihexyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetonitrile (PubChem CID 91108136) has the molecular formula C50H44N4O3S2 and a molecular weight of 813.06 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-[6'-[1,3-benzothiazol-2-yl(cyano)methyl]-2',7'-dihexyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-2-[6'-[1,3-benzothiazol-2-yl(cyano)methyl]-2',7'-dihexyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetonitrile
PubChem CID91108136
Molecular FormulaC50H44N4O3S2
Molecular Weight813.06 g/mol
Exact Mass812.29
IUPAC Name2-(1,3-benzothiazol-2-yl)-2-[6'-[1,3-benzothiazol-2-yl(cyano)methyl]-2',7'-dihexyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetonitrile
SMILESCCCCCCc1cc2c(cc1C(C#N)c1nc3ccccc3s1)Oc1cc(C(C#N)c3nc4ccccc4s3)c(CCCCCC)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C50H44N4O3S2/c1-3-5-7-9-17-31-25-39-43(27-34(31)36(29-51)47-53-41-21-13-15-23-45(41)58-47)56-44-28-35(37(30-52)48-54-42-22-14-16-24-46(42)59-48)32(18-10-8-6-4-2)26-40(44)50(39)38-20-12-11-19-33(38)49(55)57-50/h11-16,19-28,36-37H,3-10,17-18H2,1-2H3
InChIKeyPKGZBZQCTUGVCU-UHFFFAOYSA-N
XLogP13.03
TPSA108.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.06
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzothiazol-2-yl)-2-[6'-[1,3-benzothiazol-2-yl(cyano)methyl]-2',7'-dihexyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[6'-[1,3-benzothiazol-2-yl(cyano)methyl]-2',7'-dihexyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetonitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[6'-[1,3-benzothiazol-2-yl(cyano)methyl]-2',7'-dihexyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetonitrile (CID 91108136) is 2-(1,3-benzothiazol-2-yl)-2-[6'-[1,3-benzothiazol-2-yl(cyano)methyl]-2',7'-dihexyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetonitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-[6'-[1,3-benzothiazol-2-yl(cyano)methyl]-2',7'-dihexyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetonitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-[6'-[1,3-benzothiazol-2-yl(cyano)methyl]-2',7'-dihexyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetonitrile is CCCCCCc1cc2c(cc1C(C#N)c1nc3ccccc3s1)Oc1cc(C(C#N)c3nc4ccccc4s3)c(CCCCCC)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-[6'-[1,3-benzothiazol-2-yl(cyano)methyl]-2',7'-dihexyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetonitrile?
The InChIKey is PKGZBZQCTUGVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44N4O3S2/c1-3-5-7-9-17-31-25-39-43(27-34(31)36(29-51)47-53-41-21-13-15-23-45(41)58-47)56-44-28-35(37(30-52)48-54-42-22-14-16-24-46(42)59-48)32(18-10-8-6-4-2)26-40(44)50(39)38-20-12-11-19-33(38)49(55)57-50/h11-16,19-28,36-37H,3-10,17-18H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-[6'-[1,3-benzothiazol-2-yl(cyano)methyl]-2',7'-dihexyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetonitrile?
2-(1,3-benzothiazol-2-yl)-2-[6'-[1,3-benzothiazol-2-yl(cyano)methyl]-2',7'-dihexyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetonitrile has a molecular weight of 813.06 g/mol, XLogP of 13.03, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-2-[6'-[1,3-benzothiazol-2-yl(cyano)methyl]-2',7'-dihexyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]acetonitrile is sourced from PubChem (CID 91108136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).