5-bromo-N'-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]thiophene-2-carbohydrazide

C17H12BrN3O3S3 — CID 55694017

IUPAC5-bromo-N'-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]thiophene-2-carbohydrazide
SMILESCc1nc2c(cc(OCC(=O)NNC(=O)c3ccc(Br)s3)c3ccsc32)s1
InChIInChI=1S/C17H12BrN3O3S3/c1-8-19-15-12(26-8)6-10(9-4-5-25-16(9)15)24-7-14(22)20-21-17(23)11-2-3-13(18)27-11/h2-6H,7H2,1H3,(H,20,22)(H,21,23)
InChIKeyOPWYSLIXSANYKK-UHFFFAOYSA-N
MW482.41 g/mol
LogP4.48
Rot. Bonds4

About 5-bromo-N'-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]thiophene-2-carbohydrazide

5-bromo-N'-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]thiophene-2-carbohydrazide (PubChem CID 55694017) has the molecular formula C17H12BrN3O3S3 and a molecular weight of 482.41 g/mol. Its IUPAC name is 5-bromo-N'-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]thiophene-2-carbohydrazide.

Molecular Properties

Compound Name5-bromo-N'-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]thiophene-2-carbohydrazide
PubChem CID55694017
Molecular FormulaC17H12BrN3O3S3
Molecular Weight482.41 g/mol
Exact Mass480.92
IUPAC Name5-bromo-N'-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]thiophene-2-carbohydrazide
SMILESCc1nc2c(cc(OCC(=O)NNC(=O)c3ccc(Br)s3)c3ccsc32)s1
InChIInChI=1S/C17H12BrN3O3S3/c1-8-19-15-12(26-8)6-10(9-4-5-25-16(9)15)24-7-14(22)20-21-17(23)11-2-3-13(18)27-11/h2-6H,7H2,1H3,(H,20,22)(H,21,23)
InChIKeyOPWYSLIXSANYKK-UHFFFAOYSA-N
XLogP4.48
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]amino]urea
CID 75479913
2-fluoro-N'-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]benzohydrazide
CID 46489302
2-methoxy-N-[3-[[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]amino]phenyl]acetamide
CID 55694116
N-(2-fluoro-5-methylphenyl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide
CID 55704458
methyl 2-[(2-methoxy-2-oxoethyl)-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]amino]acetate
CID 56580860
2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 51173449
N-(5-acetamido-2-fluorophenyl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide
CID 55706842
N-(2-methoxy-2-phenylethyl)-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetamide
CID 60543734
2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-[(2S)-oxan-2-yl]oxyacetamide
CID 95143080
2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4786981
3-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropane-1,2-diol
CID 82850209
N-methyl-4-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxybutan-1-amine
CID 62451687

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N'-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]thiophene-2-carbohydrazide?
The IUPAC name of 5-bromo-N'-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]thiophene-2-carbohydrazide (CID 55694017) is 5-bromo-N'-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]thiophene-2-carbohydrazide.
What is the SMILES notation for 5-bromo-N'-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]thiophene-2-carbohydrazide?
The canonical SMILES for 5-bromo-N'-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]thiophene-2-carbohydrazide is Cc1nc2c(cc(OCC(=O)NNC(=O)c3ccc(Br)s3)c3ccsc32)s1.
What is the InChIKey of 5-bromo-N'-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]thiophene-2-carbohydrazide?
The InChIKey is OPWYSLIXSANYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O3S3/c1-8-19-15-12(26-8)6-10(9-4-5-25-16(9)15)24-7-14(22)20-21-17(23)11-2-3-13(18)27-11/h2-6H,7H2,1H3,(H,20,22)(H,21,23).
What are the key properties of 5-bromo-N'-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]thiophene-2-carbohydrazide?
5-bromo-N'-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]thiophene-2-carbohydrazide has a molecular weight of 482.41 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N'-[2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxyacetyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 55694017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).