N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide

C15H13N3OS2 — CID 3712089

IUPACN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)c1ccc2ncsc2c1
InChIInChI=1S/C15H13N3OS2/c19-14(9-5-6-10-13(7-9)20-8-16-10)18-15-17-11-3-1-2-4-12(11)21-15/h5-8H,1-4H2,(H,17,18,19)
InChIKeyOXKQHTUQCDQRBK-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.88
Rot. Bonds2

About N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide

N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide (PubChem CID 3712089) has the molecular formula C15H13N3OS2 and a molecular weight of 315.42 g/mol. Its IUPAC name is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
PubChem CID3712089
Molecular FormulaC15H13N3OS2
Molecular Weight315.42 g/mol
Exact Mass315.05
IUPAC NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)c1ccc2ncsc2c1
InChIInChI=1S/C15H13N3OS2/c19-14(9-5-6-10-13(7-9)20-8-16-10)18-15-17-11-3-1-2-4-12(11)21-15/h5-8H,1-4H2,(H,17,18,19)
InChIKeyOXKQHTUQCDQRBK-UHFFFAOYSA-N
XLogP3.88
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide (CID 3712089) is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide is O=C(Nc1nc2c(s1)CCCC2)c1ccc2ncsc2c1.
What is the InChIKey of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is OXKQHTUQCDQRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS2/c19-14(9-5-6-10-13(7-9)20-8-16-10)18-15-17-11-3-1-2-4-12(11)21-15/h5-8H,1-4H2,(H,17,18,19).
What are the key properties of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide?
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 315.42 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 3712089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).