N-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole-6-carboxamide

C21H13N3OS2 — CID 7096358

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc2ncsc2c1
InChIInChI=1S/C21H13N3OS2/c25-20(13-8-9-16-19(11-13)26-12-22-16)23-15-5-3-4-14(10-15)21-24-17-6-1-2-7-18(17)27-21/h1-12H,(H,23,25)
InChIKeyXHLIXEYPLQHYFX-UHFFFAOYSA-N
MW387.49 g/mol
LogP5.83
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole-6-carboxamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 7096358) has the molecular formula C21H13N3OS2 and a molecular weight of 387.49 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole-6-carboxamide
PubChem CID7096358
Molecular FormulaC21H13N3OS2
Molecular Weight387.49 g/mol
Exact Mass387.05
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc2ncsc2c1
InChIInChI=1S/C21H13N3OS2/c25-20(13-8-9-16-19(11-13)26-12-22-16)23-15-5-3-4-14(10-15)21-24-17-6-1-2-7-18(17)27-21/h1-12H,(H,23,25)
InChIKeyXHLIXEYPLQHYFX-UHFFFAOYSA-N
XLogP5.83
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.49
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5067994
N-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-1,3-benzothiazole-6-carboxamide
CID 122283330
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylsulfanylbenzamide
CID 41147462
3-amino-N-[3-(1,3-benzothiazol-2-yl)phenyl]pyrazine-2-carboxamide
CID 34290939
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 2290422
methyl 3-(1,3-benzothiazole-6-carbonylamino)benzoate
CID 4797242
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-cyanothiophene-2-carboxamide
CID 166204370
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 46527381
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-iodobenzamide
CID 2266955
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 780722
4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 5008940

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole-6-carboxamide (CID 7096358) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole-6-carboxamide is O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc2ncsc2c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is XHLIXEYPLQHYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3OS2/c25-20(13-8-9-16-19(11-13)26-12-22-16)23-15-5-3-4-14(10-15)21-24-17-6-1-2-7-18(17)27-21/h1-12H,(H,23,25).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole-6-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 387.49 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 7096358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).