(3E)-1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-3-[1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-2-oxoindol-3-ylidene]indol-2-one

C40H36N4O2S4 — CID 134813072

IUPAC(3E)-1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-3-[1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-2-oxoindol-3-ylidene]indol-2-one
SMILESO=C1/C(=C2/C(=O)N(CCCCCSc3nc4ccccc4s3)c3ccccc32)c2ccccc2N1CCCCCSc1nc2ccccc2s1
InChIInChI=1S/C40H36N4O2S4/c45-37-35(27-15-3-7-19-31(27)43(37)23-11-1-13-25-47-39-41-29-17-5-9-21-33(29)49-39)36-28-16-4-8-20-32(28)44(38(36)46)24-12-2-14-26-48-40-42-30-18-6-10-22-34(30)50-40/h3-10,15-22H,1-2,11-14,23-26H2/b36-35+
InChIKeyBOKGTRNICJIYND-ULDVOPSXSA-N
MW733.02 g/mol
LogP10.44
Rot. Bonds14

About (3E)-1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-3-[1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-2-oxoindol-3-ylidene]indol-2-one

(3E)-1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-3-[1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-2-oxoindol-3-ylidene]indol-2-one (PubChem CID 134813072) has the molecular formula C40H36N4O2S4 and a molecular weight of 733.02 g/mol. Its IUPAC name is (3E)-1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-3-[1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-2-oxoindol-3-ylidene]indol-2-one.

Molecular Properties

Compound Name(3E)-1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-3-[1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-2-oxoindol-3-ylidene]indol-2-one
PubChem CID134813072
Molecular FormulaC40H36N4O2S4
Molecular Weight733.02 g/mol
Exact Mass732.17
IUPAC Name(3E)-1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-3-[1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-2-oxoindol-3-ylidene]indol-2-one
SMILESO=C1/C(=C2/C(=O)N(CCCCCSc3nc4ccccc4s3)c3ccccc32)c2ccccc2N1CCCCCSc1nc2ccccc2s1
InChIInChI=1S/C40H36N4O2S4/c45-37-35(27-15-3-7-19-31(27)43(37)23-11-1-13-25-47-39-41-29-17-5-9-21-33(29)49-39)36-28-16-4-8-20-32(28)44(38(36)46)24-12-2-14-26-48-40-42-30-18-6-10-22-34(30)50-40/h3-10,15-22H,1-2,11-14,23-26H2/b36-35+
InChIKeyBOKGTRNICJIYND-ULDVOPSXSA-N
XLogP10.44
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.02
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (3E)-1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-3-[1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-2-oxoindol-3-ylidene]indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-3-[1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-2-oxoindol-3-ylidene]indol-2-one?
The IUPAC name of (3E)-1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-3-[1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-2-oxoindol-3-ylidene]indol-2-one (CID 134813072) is (3E)-1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-3-[1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-2-oxoindol-3-ylidene]indol-2-one.
What is the SMILES notation for (3E)-1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-3-[1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-2-oxoindol-3-ylidene]indol-2-one?
The canonical SMILES for (3E)-1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-3-[1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-2-oxoindol-3-ylidene]indol-2-one is O=C1/C(=C2/C(=O)N(CCCCCSc3nc4ccccc4s3)c3ccccc32)c2ccccc2N1CCCCCSc1nc2ccccc2s1.
What is the InChIKey of (3E)-1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-3-[1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-2-oxoindol-3-ylidene]indol-2-one?
The InChIKey is BOKGTRNICJIYND-ULDVOPSXSA-N. The full InChI is InChI=1S/C40H36N4O2S4/c45-37-35(27-15-3-7-19-31(27)43(37)23-11-1-13-25-47-39-41-29-17-5-9-21-33(29)49-39)36-28-16-4-8-20-32(28)44(38(36)46)24-12-2-14-26-48-40-42-30-18-6-10-22-34(30)50-40/h3-10,15-22H,1-2,11-14,23-26H2/b36-35+.
What are the key properties of (3E)-1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-3-[1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-2-oxoindol-3-ylidene]indol-2-one?
(3E)-1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-3-[1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-2-oxoindol-3-ylidene]indol-2-one has a molecular weight of 733.02 g/mol, XLogP of 10.44, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-3-[1-[5-(1,3-benzothiazol-2-ylsulfanyl)pentyl]-2-oxoindol-3-ylidene]indol-2-one is sourced from PubChem (CID 134813072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).