5-bromo-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-2-carboxamide

C13H13BrN2OS2 — CID 40820052

IUPAC5-bromo-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-2-carboxamide
SMILESC[C@H]1CCc2nc(NC(=O)c3ccc(Br)s3)sc2C1
InChIInChI=1S/C13H13BrN2OS2/c1-7-2-3-8-10(6-7)19-13(15-8)16-12(17)9-4-5-11(14)18-9/h4-5,7H,2-3,6H2,1H3,(H,15,16,17)/t7-/m0/s1
InChIKeyGBTIOMJSFMJXPL-ZETCQYMHSA-N
MW357.30 g/mol
LogP4.34
Rot. Bonds2

About 5-bromo-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-2-carboxamide

5-bromo-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-2-carboxamide (PubChem CID 40820052) has the molecular formula C13H13BrN2OS2 and a molecular weight of 357.30 g/mol. Its IUPAC name is 5-bromo-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-2-carboxamide
PubChem CID40820052
Molecular FormulaC13H13BrN2OS2
Molecular Weight357.30 g/mol
Exact Mass355.97
IUPAC Name5-bromo-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-2-carboxamide
SMILESC[C@H]1CCc2nc(NC(=O)c3ccc(Br)s3)sc2C1
InChIInChI=1S/C13H13BrN2OS2/c1-7-2-3-8-10(6-7)19-13(15-8)16-12(17)9-4-5-11(14)18-9/h4-5,7H,2-3,6H2,1H3,(H,15,16,17)/t7-/m0/s1
InChIKeyGBTIOMJSFMJXPL-ZETCQYMHSA-N
XLogP4.34
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 7064945
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5132842
5-bromo-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 42280055
N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 976760
4-tert-butyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 739433
4-fluoro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 3621249
4-bromo-2-fluoro-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 26708495
4-cyano-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 43027587
2,5-dimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 4280247
2-methyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide
CID 25284514
5-bromo-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
CID 22201655
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 4690337

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-2-carboxamide (CID 40820052) is 5-bromo-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-2-carboxamide is C[C@H]1CCc2nc(NC(=O)c3ccc(Br)s3)sc2C1.
What is the InChIKey of 5-bromo-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is GBTIOMJSFMJXPL-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H13BrN2OS2/c1-7-2-3-8-10(6-7)19-13(15-8)16-12(17)9-4-5-11(14)18-9/h4-5,7H,2-3,6H2,1H3,(H,15,16,17)/t7-/m0/s1.
What are the key properties of 5-bromo-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-2-carboxamide?
5-bromo-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 357.30 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 40820052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).