(1S)-3-isocyano-1-(6-methyl-1,3-benzothiazol-2-yl)propan-1-ol

C12H12N2OS — CID 58665946

IUPAC(1S)-3-isocyano-1-(6-methyl-1,3-benzothiazol-2-yl)propan-1-ol
SMILES[C-]#[N+]CC[C@H](O)c1nc2ccc(C)cc2s1
InChIInChI=1S/C12H12N2OS/c1-8-3-4-9-11(7-8)16-12(14-9)10(15)5-6-13-2/h3-4,7,10,15H,5-6H2,1H3/t10-/m0/s1
InChIKeyCIZODAQPPOJMIU-JTQLQIEISA-N
MW232.31 g/mol
LogP2.95
Rot. Bonds3

About (1S)-3-isocyano-1-(6-methyl-1,3-benzothiazol-2-yl)propan-1-ol

(1S)-3-isocyano-1-(6-methyl-1,3-benzothiazol-2-yl)propan-1-ol (PubChem CID 58665946) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is (1S)-3-isocyano-1-(6-methyl-1,3-benzothiazol-2-yl)propan-1-ol.

Molecular Properties

Compound Name(1S)-3-isocyano-1-(6-methyl-1,3-benzothiazol-2-yl)propan-1-ol
PubChem CID58665946
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name(1S)-3-isocyano-1-(6-methyl-1,3-benzothiazol-2-yl)propan-1-ol
SMILES[C-]#[N+]CC[C@H](O)c1nc2ccc(C)cc2s1
InChIInChI=1S/C12H12N2OS/c1-8-3-4-9-11(7-8)16-12(14-9)10(15)5-6-13-2/h3-4,7,10,15H,5-6H2,1H3/t10-/m0/s1
InChIKeyCIZODAQPPOJMIU-JTQLQIEISA-N
XLogP2.95
TPSA37.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(6-methyl-1,3-benzothiazol-2-yl)ethyl]propan-1-amine
CID 79872914
2-[chloro(phenyl)methyl]-6-methyl-1,3-benzothiazole
CID 79142998
(6-methyl-1,3-benzothiazol-2-yl)methanethiol
CID 137419548
(4S)-4-hydroxy-4-(6-iodo-1,3-benzothiazol-2-yl)butanenitrile
CID 23537236
2-ethyl-6-methyl-1,3-benzothiazole
CID 22899424
2-fluoro-6-methyl-1,3-benzothiazole
CID 23270279
2-chloro-6-methyl-1,3-benzothiazole
CID 2049866
2-iodo-6-methyl-1,3-benzothiazole
CID 90078540
2-amino-1-(6-ethoxy-1,3-benzothiazol-2-yl)ethanol
CID 79518172
2-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)propan-2-amine
CID 79142285
2-(6-methyl-1,3-benzothiazol-2-yl)benzene-1,3-diol
CID 136813339
N-ethyl-N-(6-methyl-1,3-benzothiazol-2-yl)hydroxylamine
CID 45077125

Frequently Asked Questions

What is the IUPAC name of (1S)-3-isocyano-1-(6-methyl-1,3-benzothiazol-2-yl)propan-1-ol?
The IUPAC name of (1S)-3-isocyano-1-(6-methyl-1,3-benzothiazol-2-yl)propan-1-ol (CID 58665946) is (1S)-3-isocyano-1-(6-methyl-1,3-benzothiazol-2-yl)propan-1-ol.
What is the SMILES notation for (1S)-3-isocyano-1-(6-methyl-1,3-benzothiazol-2-yl)propan-1-ol?
The canonical SMILES for (1S)-3-isocyano-1-(6-methyl-1,3-benzothiazol-2-yl)propan-1-ol is [C-]#[N+]CC[C@H](O)c1nc2ccc(C)cc2s1.
What is the InChIKey of (1S)-3-isocyano-1-(6-methyl-1,3-benzothiazol-2-yl)propan-1-ol?
The InChIKey is CIZODAQPPOJMIU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12N2OS/c1-8-3-4-9-11(7-8)16-12(14-9)10(15)5-6-13-2/h3-4,7,10,15H,5-6H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-3-isocyano-1-(6-methyl-1,3-benzothiazol-2-yl)propan-1-ol?
(1S)-3-isocyano-1-(6-methyl-1,3-benzothiazol-2-yl)propan-1-ol has a molecular weight of 232.31 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-isocyano-1-(6-methyl-1,3-benzothiazol-2-yl)propan-1-ol is sourced from PubChem (CID 58665946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).