4,5-dibromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide

C14H10Br2N2OS2 — CID 19219384

IUPAC4,5-dibromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
SMILESCc1ccc2sc(NC(=O)c3cc(Br)c(Br)s3)nc2c1C
InChIInChI=1S/C14H10Br2N2OS2/c1-6-3-4-9-11(7(6)2)17-14(21-9)18-13(19)10-5-8(15)12(16)20-10/h3-5H,1-2H3,(H,17,18,19)
InChIKeyZHEDOPSQZPBQGP-UHFFFAOYSA-N
MW446.19 g/mol
LogP5.75
Rot. Bonds2

About 4,5-dibromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide

4,5-dibromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (PubChem CID 19219384) has the molecular formula C14H10Br2N2OS2 and a molecular weight of 446.19 g/mol. Its IUPAC name is 4,5-dibromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
PubChem CID19219384
Molecular FormulaC14H10Br2N2OS2
Molecular Weight446.19 g/mol
Exact Mass443.86
IUPAC Name4,5-dibromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
SMILESCc1ccc2sc(NC(=O)c3cc(Br)c(Br)s3)nc2c1C
InChIInChI=1S/C14H10Br2N2OS2/c1-6-3-4-9-11(7(6)2)17-14(21-9)18-13(19)10-5-8(15)12(16)20-10/h3-5H,1-2H3,(H,17,18,19)
InChIKeyZHEDOPSQZPBQGP-UHFFFAOYSA-N
XLogP5.75
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.19
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 3329681
2,6-dichloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 35591092
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea
CID 121080705
2,5-dichloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 3297562
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-fluorobenzamide
CID 735318
4,5-dibromo-N-(3,4-dimethylphenyl)thiophene-2-carboxamide
CID 54557430
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 4583356
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 5139354
3-(dimethylamino)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 121082978
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethoxybenzamide
CID 16848795
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 3386091
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,3-diphenylquinoxaline-6-carboxamide
CID 43853093

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (CID 19219384) is 4,5-dibromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is Cc1ccc2sc(NC(=O)c3cc(Br)c(Br)s3)nc2c1C.
What is the InChIKey of 4,5-dibromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The InChIKey is ZHEDOPSQZPBQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2N2OS2/c1-6-3-4-9-11(7(6)2)17-14(21-9)18-13(19)10-5-8(15)12(16)20-10/h3-5H,1-2H3,(H,17,18,19).
What are the key properties of 4,5-dibromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
4,5-dibromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide has a molecular weight of 446.19 g/mol, XLogP of 5.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 19219384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).