2-(3-bromophenoxy)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide

C16H14BrN3O2S — CID 7928877

IUPAC2-(3-bromophenoxy)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide
SMILESCn1/c(=N\NC(=O)COc2cccc(Br)c2)sc2ccccc21
InChIInChI=1S/C16H14BrN3O2S/c1-20-13-7-2-3-8-14(13)23-16(20)19-18-15(21)10-22-12-6-4-5-11(17)9-12/h2-9H,10H2,1H3,(H,18,21)/b19-16+
InChIKeyYQTONCOZGHLLRT-KNTRCKAVSA-N
MW392.28 g/mol
LogP3.01
Rot. Bonds4

About 2-(3-bromophenoxy)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide

2-(3-bromophenoxy)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide (PubChem CID 7928877) has the molecular formula C16H14BrN3O2S and a molecular weight of 392.28 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide.

Molecular Properties

Compound Name2-(3-bromophenoxy)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide
PubChem CID7928877
Molecular FormulaC16H14BrN3O2S
Molecular Weight392.28 g/mol
Exact Mass391.00
IUPAC Name2-(3-bromophenoxy)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide
SMILESCn1/c(=N\NC(=O)COc2cccc(Br)c2)sc2ccccc21
InChIInChI=1S/C16H14BrN3O2S/c1-20-13-7-2-3-8-14(13)23-16(20)19-18-15(21)10-22-12-6-4-5-11(17)9-12/h2-9H,10H2,1H3,(H,18,21)/b19-16+
InChIKeyYQTONCOZGHLLRT-KNTRCKAVSA-N
XLogP3.01
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-(4-propanoylphenoxy)acetamide
CID 7928967
2-(2,4-dichlorophenoxy)-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide
CID 4054497
N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
CID 6235822
N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-(4-methylphenoxy)propanamide
CID 7928957
2-(3,4-dimethylphenyl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide
CID 7928815
ethyl N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbamate
CID 6013283
2-(3-bromophenoxy)-N-(cyclododecylideneamino)acetamide
CID 4598925
2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 6900940
5-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]pyridine-3-carboxamide
CID 86769945
2-(3-bromophenoxy)-N-[(Z)-(1,5-dimethylpyrrol-2-yl)methylideneamino]acetamide
CID 50855525
N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-3-[(2-phenylacetyl)amino]propanamide
CID 43054265
3-methyl-N-[3-[(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinyl]-3-oxopropyl]benzamide
CID 42989923

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide?
The IUPAC name of 2-(3-bromophenoxy)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide (CID 7928877) is 2-(3-bromophenoxy)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide.
What is the SMILES notation for 2-(3-bromophenoxy)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide?
The canonical SMILES for 2-(3-bromophenoxy)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide is Cn1/c(=N\NC(=O)COc2cccc(Br)c2)sc2ccccc21.
What is the InChIKey of 2-(3-bromophenoxy)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide?
The InChIKey is YQTONCOZGHLLRT-KNTRCKAVSA-N. The full InChI is InChI=1S/C16H14BrN3O2S/c1-20-13-7-2-3-8-14(13)23-16(20)19-18-15(21)10-22-12-6-4-5-11(17)9-12/h2-9H,10H2,1H3,(H,18,21)/b19-16+.
What are the key properties of 2-(3-bromophenoxy)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide?
2-(3-bromophenoxy)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide has a molecular weight of 392.28 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide is sourced from PubChem (CID 7928877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).