7-(isocyanatomethyl)-1,2-benzothiazole

C9H6N2OS — CID 117281804

IUPAC7-(isocyanatomethyl)-1,2-benzothiazole
SMILESO=C=NCc1cccc2cnsc12
InChIInChI=1S/C9H6N2OS/c12-6-10-4-7-2-1-3-8-5-11-13-9(7)8/h1-3,5H,4H2
InChIKeyUAOJVTPHWLWNMD-UHFFFAOYSA-N
MW190.23 g/mol
LogP2.13
Rot. Bonds2

About 7-(isocyanatomethyl)-1,2-benzothiazole

7-(isocyanatomethyl)-1,2-benzothiazole (PubChem CID 117281804) has the molecular formula C9H6N2OS and a molecular weight of 190.23 g/mol. Its IUPAC name is 7-(isocyanatomethyl)-1,2-benzothiazole.

Molecular Properties

Compound Name7-(isocyanatomethyl)-1,2-benzothiazole
PubChem CID117281804
Molecular FormulaC9H6N2OS
Molecular Weight190.23 g/mol
Exact Mass190.02
IUPAC Name7-(isocyanatomethyl)-1,2-benzothiazole
SMILESO=C=NCc1cccc2cnsc12
InChIInChI=1S/C9H6N2OS/c12-6-10-4-7-2-1-3-8-5-11-13-9(7)8/h1-3,5H,4H2
InChIKeyUAOJVTPHWLWNMD-UHFFFAOYSA-N
XLogP2.13
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.23
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-[2-(1,2-benzothiazol-7-yl)ethyl]hydroxylamine
CID 117284726
1-(1,2-benzothiazol-7-ylmethyl)cyclopropan-1-amine
CID 117292875
2-(1,2-benzothiazol-7-yl)ethanesulfinic acid
CID 91179527
4-(1,2-benzothiazol-7-yl)butanoic acid
CID 117315894
7-(piperidin-4-ylmethyl)-1,2-benzothiazole
CID 84795660
1-[2-(1,2-benzothiazol-7-yl)ethyl]cyclopropan-1-amine
CID 105473191
1-(isocyanatomethyl)-2-[2-(isocyanatomethyl)phenoxy]benzene
CID 23503935
benzo[g][1,2]benzothiazole
CID 12614610
2-(isocyanatomethyl)phenol
CID 89330095
2-chloro-1-(isocyanatomethyl)-3-methylbenzene
CID 117278986
1-bromo-3-(isocyanatomethyl)-2-methylbenzene
CID 117324681
1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene
CID 87694803

Frequently Asked Questions

What is the IUPAC name of 7-(isocyanatomethyl)-1,2-benzothiazole?
The IUPAC name of 7-(isocyanatomethyl)-1,2-benzothiazole (CID 117281804) is 7-(isocyanatomethyl)-1,2-benzothiazole.
What is the SMILES notation for 7-(isocyanatomethyl)-1,2-benzothiazole?
The canonical SMILES for 7-(isocyanatomethyl)-1,2-benzothiazole is O=C=NCc1cccc2cnsc12.
What is the InChIKey of 7-(isocyanatomethyl)-1,2-benzothiazole?
The InChIKey is UAOJVTPHWLWNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2OS/c12-6-10-4-7-2-1-3-8-5-11-13-9(7)8/h1-3,5H,4H2.
What are the key properties of 7-(isocyanatomethyl)-1,2-benzothiazole?
7-(isocyanatomethyl)-1,2-benzothiazole has a molecular weight of 190.23 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(isocyanatomethyl)-1,2-benzothiazole is sourced from PubChem (CID 117281804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).