4-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzothiazole

C12H10N2OS — CID 117332709

IUPAC4-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzothiazole
SMILESCc1nsc2cccc(C3(N=C=O)CC3)c12
InChIInChI=1S/C12H10N2OS/c1-8-11-9(12(5-6-12)13-7-15)3-2-4-10(11)16-14-8/h2-4H,5-6H2,1H3
InChIKeyGFGXDUWNCNGBIN-UHFFFAOYSA-N
MW230.29 g/mol
LogP2.93
Rot. Bonds2

About 4-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzothiazole

4-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzothiazole (PubChem CID 117332709) has the molecular formula C12H10N2OS and a molecular weight of 230.29 g/mol. Its IUPAC name is 4-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzothiazole.

Molecular Properties

Compound Name4-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzothiazole
PubChem CID117332709
Molecular FormulaC12H10N2OS
Molecular Weight230.29 g/mol
Exact Mass230.05
IUPAC Name4-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzothiazole
SMILESCc1nsc2cccc(C3(N=C=O)CC3)c12
InChIInChI=1S/C12H10N2OS/c1-8-11-9(12(5-6-12)13-7-15)3-2-4-10(11)16-14-8/h2-4H,5-6H2,1H3
InChIKeyGFGXDUWNCNGBIN-UHFFFAOYSA-N
XLogP2.93
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 52.93
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

4-(1-isocyanatocyclopropyl)-3-methyl-2H-indazole
CID 117303985
7-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzoxazole
CID 117305277
4-(1-isocyanatocyclopropyl)-2-methyl-1H-benzimidazole
CID 117303990
7-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one
CID 117370122
7-(1-isocyanatocyclopentyl)-2-methyl-1,3-benzothiazole
CID 117399672
1-fluoro-2-(1-isocyanatocyclopropyl)benzene
CID 82074923
1-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene
CID 117290193
4-(1-isocyanatocyclopropyl)-2,3-dihydro-1-benzothiophene
CID 117309720
3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol
CID 117342586
4-(1-isocyanatocyclopropyl)-1,3-benzoxathiol-2-one
CID 117337739
2-chloro-6-(1-isocyanatocyclopropyl)-3-methylphenol
CID 117321023
[1-[2-(1-isocyanatocyclopropyl)phenyl]cyclopropyl]methanol
CID 117112525

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzothiazole?
The IUPAC name of 4-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzothiazole (CID 117332709) is 4-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzothiazole.
What is the SMILES notation for 4-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzothiazole?
The canonical SMILES for 4-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzothiazole is Cc1nsc2cccc(C3(N=C=O)CC3)c12.
What is the InChIKey of 4-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzothiazole?
The InChIKey is GFGXDUWNCNGBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2OS/c1-8-11-9(12(5-6-12)13-7-15)3-2-4-10(11)16-14-8/h2-4H,5-6H2,1H3.
What are the key properties of 4-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzothiazole?
4-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzothiazole has a molecular weight of 230.29 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzothiazole is sourced from PubChem (CID 117332709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).