2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3-benzothiazole

C15H9Cl2N3S2 — CID 14234978

IUPAC2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3-benzothiazole
SMILESClc1cc2nc(SCc3nc4ccccc4s3)[nH]c2cc1Cl
InChIInChI=1S/C15H9Cl2N3S2/c16-8-5-11-12(6-9(8)17)20-15(19-11)21-7-14-18-10-3-1-2-4-13(10)22-14/h1-6H,7H2,(H,19,20)
InChIKeyMXVJIUGJRWYKRP-UHFFFAOYSA-N
MW366.30 g/mol
LogP5.77
Rot. Bonds3

About 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3-benzothiazole

2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3-benzothiazole (PubChem CID 14234978) has the molecular formula C15H9Cl2N3S2 and a molecular weight of 366.30 g/mol. Its IUPAC name is 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3-benzothiazole
PubChem CID14234978
Molecular FormulaC15H9Cl2N3S2
Molecular Weight366.30 g/mol
Exact Mass364.96
IUPAC Name2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3-benzothiazole
SMILESClc1cc2nc(SCc3nc4ccccc4s3)[nH]c2cc1Cl
InChIInChI=1S/C15H9Cl2N3S2/c16-8-5-11-12(6-9(8)17)20-15(19-11)21-7-14-18-10-3-1-2-4-13(10)22-14/h1-6H,7H2,(H,19,20)
InChIKeyMXVJIUGJRWYKRP-UHFFFAOYSA-N
XLogP5.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.30
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-chloroaniline
CID 104631200
5,6-dichloro-2-[(5,6-dichloro-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole
CID 118428722
methyl 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzoate
CID 69454734
2-[(5,6-dichloro-1H-benzimidazol-2-yl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
CID 155807744
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-fluoroaniline
CID 104631203
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-fluoroaniline
CID 104631179
2-benzylsulfanyl-5,6-difluoro-1H-benzimidazole
CID 52558968
1,3-benzothiazol-2-ylmethylsulfanylmethanethiol
CID 152704956
2-ethyl-1,3-benzothiazole
CID 123878265
N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-4-fluoroaniline
CID 60671832
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 7300594

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3-benzothiazole?
The IUPAC name of 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3-benzothiazole (CID 14234978) is 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3-benzothiazole is Clc1cc2nc(SCc3nc4ccccc4s3)[nH]c2cc1Cl.
What is the InChIKey of 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3-benzothiazole?
The InChIKey is MXVJIUGJRWYKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2N3S2/c16-8-5-11-12(6-9(8)17)20-15(19-11)21-7-14-18-10-3-1-2-4-13(10)22-14/h1-6H,7H2,(H,19,20).
What are the key properties of 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3-benzothiazole?
2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3-benzothiazole has a molecular weight of 366.30 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfanylmethyl]-1,3-benzothiazole is sourced from PubChem (CID 14234978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).