N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide

C16H11N3OS2 — CID 5147554

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
SMILESCc1ccc2nc(NC(=O)c3ccc4ncsc4c3)sc2c1
InChIInChI=1S/C16H11N3OS2/c1-9-2-4-12-14(6-9)22-16(18-12)19-15(20)10-3-5-11-13(7-10)21-8-17-11/h2-8H,1H3,(H,18,19,20)
InChIKeyWQDZEPBKNCZFOJ-UHFFFAOYSA-N
MW325.42 g/mol
LogP4.47
Rot. Bonds2

About N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide

N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide (PubChem CID 5147554) has the molecular formula C16H11N3OS2 and a molecular weight of 325.42 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
PubChem CID5147554
Molecular FormulaC16H11N3OS2
Molecular Weight325.42 g/mol
Exact Mass325.03
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
SMILESCc1ccc2nc(NC(=O)c3ccc4ncsc4c3)sc2c1
InChIInChI=1S/C16H11N3OS2/c1-9-2-4-12-14(6-9)22-16(18-12)19-15(20)10-3-5-11-13(7-10)21-8-17-11/h2-8H,1H3,(H,18,19,20)
InChIKeyWQDZEPBKNCZFOJ-UHFFFAOYSA-N
XLogP4.47
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide (CID 5147554) is N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide is Cc1ccc2nc(NC(=O)c3ccc4ncsc4c3)sc2c1.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is WQDZEPBKNCZFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3OS2/c1-9-2-4-12-14(6-9)22-16(18-12)19-15(20)10-3-5-11-13(7-10)21-8-17-11/h2-8H,1H3,(H,18,19,20).
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 325.42 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 5147554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).