1-(4-bromophenyl)-2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethanone

C17H15BrN2OS — CID 19213613

IUPAC1-(4-bromophenyl)-2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethanone
SMILESCc1ccc2sc(NCC(=O)c3ccc(Br)cc3)nc2c1C
InChIInChI=1S/C17H15BrN2OS/c1-10-3-8-15-16(11(10)2)20-17(22-15)19-9-14(21)12-4-6-13(18)7-5-12/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyASHAMONXVYZEPQ-UHFFFAOYSA-N
MW375.29 g/mol
LogP4.97
Rot. Bonds4

About 1-(4-bromophenyl)-2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethanone

1-(4-bromophenyl)-2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethanone (PubChem CID 19213613) has the molecular formula C17H15BrN2OS and a molecular weight of 375.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethanone
PubChem CID19213613
Molecular FormulaC17H15BrN2OS
Molecular Weight375.29 g/mol
Exact Mass374.01
IUPAC Name1-(4-bromophenyl)-2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethanone
SMILESCc1ccc2sc(NCC(=O)c3ccc(Br)cc3)nc2c1C
InChIInChI=1S/C17H15BrN2OS/c1-10-3-8-15-16(11(10)2)20-17(22-15)19-9-14(21)12-4-6-13(18)7-5-12/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyASHAMONXVYZEPQ-UHFFFAOYSA-N
XLogP4.97
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(4-methylphenyl)ethanone
CID 19213615
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 3329681
1-(4-bromophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethanone
CID 110825553
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea
CID 121080705
N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzohydrazide
CID 4248363
4,5-dibromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 19219384
1-(4-bromophenyl)-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethanone
CID 110825509
2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]-1-(3,4-dimethylphenyl)propan-1-one
CID 19213635
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597284
2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-ethylphenyl)ethanone
CID 19214437
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8719026
2-[(4-ethoxy-1,3-benzothiazol-2-yl)amino]-1-(4-ethylphenyl)ethanone;hydrobromide
CID 19234240

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethanone (CID 19213613) is 1-(4-bromophenyl)-2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethanone is Cc1ccc2sc(NCC(=O)c3ccc(Br)cc3)nc2c1C.
What is the InChIKey of 1-(4-bromophenyl)-2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethanone?
The InChIKey is ASHAMONXVYZEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2OS/c1-10-3-8-15-16(11(10)2)20-17(22-15)19-9-14(21)12-4-6-13(18)7-5-12/h3-8H,9H2,1-2H3,(H,19,20).
What are the key properties of 1-(4-bromophenyl)-2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethanone?
1-(4-bromophenyl)-2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethanone has a molecular weight of 375.29 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethanone is sourced from PubChem (CID 19213613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).