2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole

C12H13NS2 — CID 118036989

IUPAC2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole
SMILESC=C(CC)CSc1nc2ccccc2s1
InChIInChI=1S/C12H13NS2/c1-3-9(2)8-14-12-13-10-6-4-5-7-11(10)15-12/h4-7H,2-3,8H2,1H3
InChIKeyJXVNWFOOHBFYOI-UHFFFAOYSA-N
MW235.38 g/mol
LogP4.35
Rot. Bonds4

About 2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole

2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole (PubChem CID 118036989) has the molecular formula C12H13NS2 and a molecular weight of 235.38 g/mol. Its IUPAC name is 2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole
PubChem CID118036989
Molecular FormulaC12H13NS2
Molecular Weight235.38 g/mol
Exact Mass235.05
IUPAC Name2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole
SMILESC=C(CC)CSc1nc2ccccc2s1
InChIInChI=1S/C12H13NS2/c1-3-9(2)8-14-12-13-10-6-4-5-7-11(10)15-12/h4-7H,2-3,8H2,1H3
InChIKeyJXVNWFOOHBFYOI-UHFFFAOYSA-N
XLogP4.35
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole with MolForge

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

Launch Full Analysis

Related Compounds

calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 43530095
N-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide
CID 7465319
2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole
CID 847090
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 59439351
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 40617475
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid
CID 43241042
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
2-(1,3-benzothiazol-2-ylsulfanyl)-N,N-bis(2-methylpropyl)acetamide
CID 43853387

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole?
The IUPAC name of 2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole (CID 118036989) is 2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole?
The canonical SMILES for 2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole is C=C(CC)CSc1nc2ccccc2s1.
What is the InChIKey of 2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole?
The InChIKey is JXVNWFOOHBFYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS2/c1-3-9(2)8-14-12-13-10-6-4-5-7-11(10)15-12/h4-7H,2-3,8H2,1H3.
What are the key properties of 2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole?
2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole has a molecular weight of 235.38 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 118036989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).