2-(1,3-benzothiazol-2-yl)-5-methylbenzenethiol

C14H11NS2 — CID 175383915

IUPAC2-(1,3-benzothiazol-2-yl)-5-methylbenzenethiol
SMILESCc1ccc(-c2nc3ccccc3s2)c(S)c1
InChIInChI=1S/C14H11NS2/c1-9-6-7-10(12(16)8-9)14-15-11-4-2-3-5-13(11)17-14/h2-8,16H,1H3
InChIKeyQCUJOSPZKSZXBZ-UHFFFAOYSA-N
MW257.38 g/mol
LogP4.56
Rot. Bonds1

About 2-(1,3-benzothiazol-2-yl)-5-methylbenzenethiol

2-(1,3-benzothiazol-2-yl)-5-methylbenzenethiol (PubChem CID 175383915) has the molecular formula C14H11NS2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-methylbenzenethiol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-5-methylbenzenethiol
PubChem CID175383915
Molecular FormulaC14H11NS2
Molecular Weight257.38 g/mol
Exact Mass257.03
IUPAC Name2-(1,3-benzothiazol-2-yl)-5-methylbenzenethiol
SMILESCc1ccc(-c2nc3ccccc3s2)c(S)c1
InChIInChI=1S/C14H11NS2/c1-9-6-7-10(12(16)8-9)14-15-11-4-2-3-5-13(11)17-14/h2-8,16H,1H3
InChIKeyQCUJOSPZKSZXBZ-UHFFFAOYSA-N
XLogP4.56
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dimethylphenyl)-1,3-benzothiazole
CID 14365937
2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol
CID 137265432
2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 14980663
2-(2-methylquinolin-3-yl)-1,3-benzothiazole
CID 163587218
3-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)phenol
CID 136750938
2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 1214783
N-[2-(1,3-benzothiazol-2-yl)-5-methylphenyl]-4-(trifluoromethyl)benzamide
CID 168854826
2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole
CID 102455086
2-(2-bromophenyl)-6-methyl-1,3-benzothiazole
CID 50849818
2-(2-bromophenyl)-5-methyl-1,3-benzothiazole
CID 174756621
3-(1,3-benzothiazol-2-yl)-5-methyl-1H-indol-2-ol
CID 143131565
2-(2-methylfuran-3-yl)-1,3-benzothiazole
CID 3264944

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-methylbenzenethiol?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-methylbenzenethiol (CID 175383915) is 2-(1,3-benzothiazol-2-yl)-5-methylbenzenethiol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-methylbenzenethiol?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-methylbenzenethiol is Cc1ccc(-c2nc3ccccc3s2)c(S)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-methylbenzenethiol?
The InChIKey is QCUJOSPZKSZXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NS2/c1-9-6-7-10(12(16)8-9)14-15-11-4-2-3-5-13(11)17-14/h2-8,16H,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-methylbenzenethiol?
2-(1,3-benzothiazol-2-yl)-5-methylbenzenethiol has a molecular weight of 257.38 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-5-methylbenzenethiol is sourced from PubChem (CID 175383915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).