2-[(4-sulfanyl-1,3-benzothiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol

C14H8N2S5 — CID 23455464

IUPAC2-[(4-sulfanyl-1,3-benzothiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol
SMILESSc1cccc2sc(Sc3nc4c(S)cccc4s3)nc12
InChIInChI=1S/C14H8N2S5/c17-7-3-1-5-9-11(7)15-13(19-9)21-14-16-12-8(18)4-2-6-10(12)20-14/h1-6,17-18H
InChIKeyXTLLEMBETCBAMG-UHFFFAOYSA-N
MW364.57 g/mol
LogP5.63
Rot. Bonds2

About 2-[(4-sulfanyl-1,3-benzothiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol

2-[(4-sulfanyl-1,3-benzothiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol (PubChem CID 23455464) has the molecular formula C14H8N2S5 and a molecular weight of 364.57 g/mol. Its IUPAC name is 2-[(4-sulfanyl-1,3-benzothiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol.

Molecular Properties

Compound Name2-[(4-sulfanyl-1,3-benzothiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol
PubChem CID23455464
Molecular FormulaC14H8N2S5
Molecular Weight364.57 g/mol
Exact Mass363.93
IUPAC Name2-[(4-sulfanyl-1,3-benzothiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol
SMILESSc1cccc2sc(Sc3nc4c(S)cccc4s3)nc12
InChIInChI=1S/C14H8N2S5/c17-7-3-1-5-9-11(7)15-13(19-9)21-14-16-12-8(18)4-2-6-10(12)20-14/h1-6,17-18H
InChIKeyXTLLEMBETCBAMG-UHFFFAOYSA-N
XLogP5.63
TPSA25.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-sulfanyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole-4-thiol
CID 54503247
2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol
CID 57199614
2-(chloromethyl)-1,3-benzothiazole-4-thiol
CID 150787506
5-[(4-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 18708491
4-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-benzothiazole
CID 18709225
1,2,3-benzothiadiazole-4-thiol
CID 135524836
2-methylsulfanyl-1,3-benzothiazole-4-carbonitrile
CID 141046586
2-chloro-4-methylsulfanyl-1,3-benzothiazole
CID 70371093
4-chloro-2-(2-propyltetrazol-5-yl)sulfanyl-1,3-benzothiazole
CID 18708678
N-tert-butyl-2-methyl-N-[(4-methyl-1,3-benzothiazol-2-yl)sulfanyl]propan-1-amine
CID 87296194
1-S,4-S-bis(4-methylsulfanyl-1,3-benzothiazol-2-yl) butanebis(thioate)
CID 88662627
(2S)-2-[(4-bromo-1,3-benzothiazol-2-yl)sulfanyl]propanamide
CID 129358166

Frequently Asked Questions

What is the IUPAC name of 2-[(4-sulfanyl-1,3-benzothiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol?
The IUPAC name of 2-[(4-sulfanyl-1,3-benzothiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol (CID 23455464) is 2-[(4-sulfanyl-1,3-benzothiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol.
What is the SMILES notation for 2-[(4-sulfanyl-1,3-benzothiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol?
The canonical SMILES for 2-[(4-sulfanyl-1,3-benzothiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol is Sc1cccc2sc(Sc3nc4c(S)cccc4s3)nc12.
What is the InChIKey of 2-[(4-sulfanyl-1,3-benzothiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol?
The InChIKey is XTLLEMBETCBAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2S5/c17-7-3-1-5-9-11(7)15-13(19-9)21-14-16-12-8(18)4-2-6-10(12)20-14/h1-6,17-18H.
What are the key properties of 2-[(4-sulfanyl-1,3-benzothiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol?
2-[(4-sulfanyl-1,3-benzothiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol has a molecular weight of 364.57 g/mol, XLogP of 5.63, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-sulfanyl-1,3-benzothiazol-2-yl)sulfanyl]-1,3-benzothiazole-4-thiol is sourced from PubChem (CID 23455464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).