2-(isocyanatomethylsulfanyl)-1,3-benzothiazole

C9H6N2OS2 — CID 13168236

IUPAC2-(isocyanatomethylsulfanyl)-1,3-benzothiazole
SMILESO=C=NCSc1nc2ccccc2s1
InChIInChI=1S/C9H6N2OS2/c12-5-10-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2
InChIKeySGVINURPXZYECK-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.68
Rot. Bonds3

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

2-(isocyanatomethylsulfanyl)-1,3-benzothiazole (PubChem CID 13168236) has the molecular formula C9H6N2OS2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-(isocyanatomethylsulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(isocyanatomethylsulfanyl)-1,3-benzothiazole
PubChem CID13168236
Molecular FormulaC9H6N2OS2
Molecular Weight222.29 g/mol
Exact Mass221.99
IUPAC Name2-(isocyanatomethylsulfanyl)-1,3-benzothiazole
SMILESO=C=NCSc1nc2ccccc2s1
InChIInChI=1S/C9H6N2OS2/c12-5-10-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2
InChIKeySGVINURPXZYECK-UHFFFAOYSA-N
XLogP2.68
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate
CID 3789139
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
1,3-benzothiazol-2-ylsulfanylmethylurea
CID 67593162
1-(1,3-benzothiazol-2-ylsulfanylmethyl)pyridin-2-one
CID 21179246
3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid
CID 79622108
2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
CID 575833
2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole
CID 847090
2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole
CID 6919192
2-(4-chlorobut-2-enylsulfanyl)-1,3-benzothiazole
CID 77051449
[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 43530095

Frequently Asked Questions

What is the IUPAC name of 2-(isocyanatomethylsulfanyl)-1,3-benzothiazole?
The IUPAC name of 2-(isocyanatomethylsulfanyl)-1,3-benzothiazole (CID 13168236) is 2-(isocyanatomethylsulfanyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(isocyanatomethylsulfanyl)-1,3-benzothiazole?
The canonical SMILES for 2-(isocyanatomethylsulfanyl)-1,3-benzothiazole is O=C=NCSc1nc2ccccc2s1.
What is the InChIKey of 2-(isocyanatomethylsulfanyl)-1,3-benzothiazole?
The InChIKey is SGVINURPXZYECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2OS2/c12-5-10-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2.
What are the key properties of 2-(isocyanatomethylsulfanyl)-1,3-benzothiazole?
2-(isocyanatomethylsulfanyl)-1,3-benzothiazole has a molecular weight of 222.29 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isocyanatomethylsulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 13168236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).