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

C16H11N3O2S2 — CID 3361722

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc2nc(NC(=O)c3ccc4ncsc4c3)sc2c1
InChIInChI=1S/C16H11N3O2S2/c1-21-10-3-5-12-14(7-10)23-16(18-12)19-15(20)9-2-4-11-13(6-9)22-8-17-11/h2-8H,1H3,(H,18,19,20)
InChIKeyGGVDTRVHUCSLJS-UHFFFAOYSA-N
MW341.42 g/mol
LogP4.17
Rot. Bonds3

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

N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide (PubChem CID 3361722) has the molecular formula C16H11N3O2S2 and a molecular weight of 341.42 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
PubChem CID3361722
Molecular FormulaC16H11N3O2S2
Molecular Weight341.42 g/mol
Exact Mass341.03
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc2nc(NC(=O)c3ccc4ncsc4c3)sc2c1
InChIInChI=1S/C16H11N3O2S2/c1-21-10-3-5-12-14(7-10)23-16(18-12)19-15(20)9-2-4-11-13(6-9)22-8-17-11/h2-8H,1H3,(H,18,19,20)
InChIKeyGGVDTRVHUCSLJS-UHFFFAOYSA-N
XLogP4.17
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide (CID 3361722) is N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide is COc1ccc2nc(NC(=O)c3ccc4ncsc4c3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is GGVDTRVHUCSLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2S2/c1-21-10-3-5-12-14(7-10)23-16(18-12)19-15(20)9-2-4-11-13(6-9)22-8-17-11/h2-8H,1H3,(H,18,19,20).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 3361722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).