4-(1,3-benzothiazol-2-ylmethoxy)-1-benzothiophene-2-carboximidamide

C17H13N3OS2 — CID 46233153

IUPAC4-(1,3-benzothiazol-2-ylmethoxy)-1-benzothiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc2c(OCc3nc4ccccc4s3)cccc2s1
InChIInChI=1S/C17H13N3OS2/c18-17(19)15-8-10-12(5-3-7-13(10)22-15)21-9-16-20-11-4-1-2-6-14(11)23-16/h1-8H,9H2,(H3,18,19)
InChIKeyNWOWVTPJLDDLDQ-UHFFFAOYSA-N
MW339.45 g/mol
LogP4.37
Rot. Bonds4

About 4-(1,3-benzothiazol-2-ylmethoxy)-1-benzothiophene-2-carboximidamide

4-(1,3-benzothiazol-2-ylmethoxy)-1-benzothiophene-2-carboximidamide (PubChem CID 46233153) has the molecular formula C17H13N3OS2 and a molecular weight of 339.45 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylmethoxy)-1-benzothiophene-2-carboximidamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylmethoxy)-1-benzothiophene-2-carboximidamide
PubChem CID46233153
Molecular FormulaC17H13N3OS2
Molecular Weight339.45 g/mol
Exact Mass339.05
IUPAC Name4-(1,3-benzothiazol-2-ylmethoxy)-1-benzothiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc2c(OCc3nc4ccccc4s3)cccc2s1
InChIInChI=1S/C17H13N3OS2/c18-17(19)15-8-10-12(5-3-7-13(10)22-15)21-9-16-20-11-4-1-2-6-14(11)23-16/h1-8H,9H2,(H3,18,19)
InChIKeyNWOWVTPJLDDLDQ-UHFFFAOYSA-N
XLogP4.37
TPSA71.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylmethoxy)-1-benzothiophene-2-carboximidamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylmethoxy)-1-benzothiophene-2-carboximidamide (CID 46233153) is 4-(1,3-benzothiazol-2-ylmethoxy)-1-benzothiophene-2-carboximidamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylmethoxy)-1-benzothiophene-2-carboximidamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylmethoxy)-1-benzothiophene-2-carboximidamide is [H]/N=C(\N)c1cc2c(OCc3nc4ccccc4s3)cccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylmethoxy)-1-benzothiophene-2-carboximidamide?
The InChIKey is NWOWVTPJLDDLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS2/c18-17(19)15-8-10-12(5-3-7-13(10)22-15)21-9-16-20-11-4-1-2-6-14(11)23-16/h1-8H,9H2,(H3,18,19).
What are the key properties of 4-(1,3-benzothiazol-2-ylmethoxy)-1-benzothiophene-2-carboximidamide?
4-(1,3-benzothiazol-2-ylmethoxy)-1-benzothiophene-2-carboximidamide has a molecular weight of 339.45 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylmethoxy)-1-benzothiophene-2-carboximidamide is sourced from PubChem (CID 46233153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).