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

C12H11BrN2OS2 — CID 1245777

IUPAC5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)c1ccc(Br)s1
InChIInChI=1S/C12H11BrN2OS2/c13-10-6-5-9(17-10)11(16)15-12-14-7-3-1-2-4-8(7)18-12/h5-6H,1-4H2,(H,14,15,16)
InChIKeyVSOIQYGPNDWVAW-UHFFFAOYSA-N
MW343.27 g/mol
LogP4.10
Rot. Bonds2

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

5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (PubChem CID 1245777) has the molecular formula C12H11BrN2OS2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
PubChem CID1245777
Molecular FormulaC12H11BrN2OS2
Molecular Weight343.27 g/mol
Exact Mass341.95
IUPAC Name5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)c1ccc(Br)s1
InChIInChI=1S/C12H11BrN2OS2/c13-10-6-5-9(17-10)11(16)15-12-14-7-3-1-2-4-8(7)18-12/h5-6H,1-4H2,(H,14,15,16)
InChIKeyVSOIQYGPNDWVAW-UHFFFAOYSA-N
XLogP4.10
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (CID 1245777) is 5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is O=C(Nc1nc2c(s1)CCCC2)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The InChIKey is VSOIQYGPNDWVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2OS2/c13-10-6-5-9(17-10)11(16)15-12-14-7-3-1-2-4-8(7)18-12/h5-6H,1-4H2,(H,14,15,16).
What are the key properties of 5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide has a molecular weight of 343.27 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 1245777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).