2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

C19H14BrN3OS3 — CID 4239700

IUPAC2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc2nc(NC(=O)CSc3nc(-c4ccc(Br)cc4)cs3)sc2c1
InChIInChI=1S/C19H14BrN3OS3/c1-11-2-7-14-16(8-11)27-18(21-14)23-17(24)10-26-19-22-15(9-25-19)12-3-5-13(20)6-4-12/h2-9H,10H2,1H3,(H,21,23,24)
InChIKeyMPHYXMAIZNJVFM-UHFFFAOYSA-N
MW476.45 g/mol
LogP6.22
Rot. Bonds5

About 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 4239700) has the molecular formula C19H14BrN3OS3 and a molecular weight of 476.45 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID4239700
Molecular FormulaC19H14BrN3OS3
Molecular Weight476.45 g/mol
Exact Mass474.95
IUPAC Name2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc2nc(NC(=O)CSc3nc(-c4ccc(Br)cc4)cs3)sc2c1
InChIInChI=1S/C19H14BrN3OS3/c1-11-2-7-14-16(8-11)27-18(21-14)23-17(24)10-26-19-22-15(9-25-19)12-3-5-13(20)6-4-12/h2-9H,10H2,1H3,(H,21,23,24)
InChIKeyMPHYXMAIZNJVFM-UHFFFAOYSA-N
XLogP6.22
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.45
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 3251922
N-(6-bromo-1,3-benzothiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3956989
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3529918
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[6-(4-phenylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 43936631
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 16899211
2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 16898642
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-ethylacetamide
CID 5196653
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 16545610
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 3923550
dimethyl 5-[[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 4673533
N-(6-bromo-1,3-benzothiazol-2-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3889839
N-(3-bromophenyl)-2-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 60571266

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 4239700) is 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is Cc1ccc2nc(NC(=O)CSc3nc(-c4ccc(Br)cc4)cs3)sc2c1.
What is the InChIKey of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is MPHYXMAIZNJVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3OS3/c1-11-2-7-14-16(8-11)27-18(21-14)23-17(24)10-26-19-22-15(9-25-19)12-3-5-13(20)6-4-12/h2-9H,10H2,1H3,(H,21,23,24).
What are the key properties of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 476.45 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 4239700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).