(4-methoxy-6-methyl-1,3-benzothiazol-2-yl)cyanamide

C10H9N3OS — CID 14441934

IUPAC(4-methoxy-6-methyl-1,3-benzothiazol-2-yl)cyanamide
SMILESCOc1cc(C)cc2sc(NC#N)nc12
InChIInChI=1S/C10H9N3OS/c1-6-3-7(14-2)9-8(4-6)15-10(13-9)12-5-11/h3-4H,1-2H3,(H,12,13)
InChIKeyOOTGPXDNLOIXAZ-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.51
Rot. Bonds2

About (4-methoxy-6-methyl-1,3-benzothiazol-2-yl)cyanamide

(4-methoxy-6-methyl-1,3-benzothiazol-2-yl)cyanamide (PubChem CID 14441934) has the molecular formula C10H9N3OS and a molecular weight of 219.27 g/mol. Its IUPAC name is (4-methoxy-6-methyl-1,3-benzothiazol-2-yl)cyanamide.

Molecular Properties

Compound Name(4-methoxy-6-methyl-1,3-benzothiazol-2-yl)cyanamide
PubChem CID14441934
Molecular FormulaC10H9N3OS
Molecular Weight219.27 g/mol
Exact Mass219.05
IUPAC Name(4-methoxy-6-methyl-1,3-benzothiazol-2-yl)cyanamide
SMILESCOc1cc(C)cc2sc(NC#N)nc12
InChIInChI=1S/C10H9N3OS/c1-6-3-7(14-2)9-8(4-6)15-10(13-9)12-5-11/h3-4H,1-2H3,(H,12,13)
InChIKeyOOTGPXDNLOIXAZ-UHFFFAOYSA-N
XLogP2.51
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxy-6-methyl-1,3-benzothiazol-2-yl)cyanamide?
The IUPAC name of (4-methoxy-6-methyl-1,3-benzothiazol-2-yl)cyanamide (CID 14441934) is (4-methoxy-6-methyl-1,3-benzothiazol-2-yl)cyanamide.
What is the SMILES notation for (4-methoxy-6-methyl-1,3-benzothiazol-2-yl)cyanamide?
The canonical SMILES for (4-methoxy-6-methyl-1,3-benzothiazol-2-yl)cyanamide is COc1cc(C)cc2sc(NC#N)nc12.
What is the InChIKey of (4-methoxy-6-methyl-1,3-benzothiazol-2-yl)cyanamide?
The InChIKey is OOTGPXDNLOIXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3OS/c1-6-3-7(14-2)9-8(4-6)15-10(13-9)12-5-11/h3-4H,1-2H3,(H,12,13).
What are the key properties of (4-methoxy-6-methyl-1,3-benzothiazol-2-yl)cyanamide?
(4-methoxy-6-methyl-1,3-benzothiazol-2-yl)cyanamide has a molecular weight of 219.27 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-6-methyl-1,3-benzothiazol-2-yl)cyanamide is sourced from PubChem (CID 14441934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).