2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-chloro-1,3-benzothiazole

C19H18ClN3S3 — CID 20685292

IUPAC2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-chloro-1,3-benzothiazole
SMILESClc1ccc2sc(SCCCCCSc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C19H18ClN3S3/c20-13-8-9-17-16(12-13)23-19(26-17)25-11-5-1-4-10-24-18-21-14-6-2-3-7-15(14)22-18/h2-3,6-9,12H,1,4-5,10-11H2,(H,21,22)
InChIKeyGIMFULPJTSBBAU-UHFFFAOYSA-N
MW420.03 g/mol
LogP6.88
Rot. Bonds8

About 2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-chloro-1,3-benzothiazole

2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-chloro-1,3-benzothiazole (PubChem CID 20685292) has the molecular formula C19H18ClN3S3 and a molecular weight of 420.03 g/mol. Its IUPAC name is 2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-chloro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-chloro-1,3-benzothiazole
PubChem CID20685292
Molecular FormulaC19H18ClN3S3
Molecular Weight420.03 g/mol
Exact Mass419.04
IUPAC Name2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-chloro-1,3-benzothiazole
SMILESClc1ccc2sc(SCCCCCSc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C19H18ClN3S3/c20-13-8-9-17-16(12-13)23-19(26-17)25-11-5-1-4-10-24-18-21-14-6-2-3-7-15(14)22-18/h2-3,6-9,12H,1,4-5,10-11H2,(H,21,22)
InChIKeyGIMFULPJTSBBAU-UHFFFAOYSA-N
XLogP6.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.03
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]pentanoyl chloride
CID 71327130
8-(1H-benzimidazol-2-ylsulfanyl)octan-1-ol
CID 22675439
2-(1H-benzimidazol-2-ylsulfanyl)ethanamine;hydrochloride
CID 86262361
2-(1H-benzimidazol-2-yl)-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-hydroxybut-2-enenitrile
CID 3248609
2-pentylsulfanyl-1H-benzimidazole;hydrobromide
CID 171154912
2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
CID 54609164
2-[5-(1H-benzimidazol-2-yl)pentylsulfanyl]-1H-benzimidazole
CID 20685286
2-[2-(3-chlorophenoxy)ethylsulfanyl]-1H-benzimidazole
CID 16539500
5-chloro-2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzothiazole
CID 118733129
6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid
CID 46784599
2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroaniline
CID 14064658

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-chloro-1,3-benzothiazole?
The IUPAC name of 2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-chloro-1,3-benzothiazole (CID 20685292) is 2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-chloro-1,3-benzothiazole.
What is the SMILES notation for 2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-chloro-1,3-benzothiazole?
The canonical SMILES for 2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-chloro-1,3-benzothiazole is Clc1ccc2sc(SCCCCCSc3nc4ccccc4[nH]3)nc2c1.
What is the InChIKey of 2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-chloro-1,3-benzothiazole?
The InChIKey is GIMFULPJTSBBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3S3/c20-13-8-9-17-16(12-13)23-19(26-17)25-11-5-1-4-10-24-18-21-14-6-2-3-7-15(14)22-18/h2-3,6-9,12H,1,4-5,10-11H2,(H,21,22).
What are the key properties of 2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-chloro-1,3-benzothiazole?
2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-chloro-1,3-benzothiazole has a molecular weight of 420.03 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-chloro-1,3-benzothiazole is sourced from PubChem (CID 20685292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).