1,3-benzothiazol-2-yl (1Z)-N-(4-methoxyanilino)-2-oxopropanimidothioate

C17H15N3O2S2 — CID 53242492

IUPAC1,3-benzothiazol-2-yl (1Z)-N-(4-methoxyanilino)-2-oxopropanimidothioate
SMILESCOc1ccc(N/N=C(\Sc2nc3ccccc3s2)C(C)=O)cc1
InChIInChI=1S/C17H15N3O2S2/c1-11(21)16(20-19-12-7-9-13(22-2)10-8-12)24-17-18-14-5-3-4-6-15(14)23-17/h3-10,19H,1-2H3/b20-16-
InChIKeyJCRLHWMOKPQOPE-SILNSSARSA-N
MW357.46 g/mol
LogP4.41
Rot. Bonds5

About 1,3-benzothiazol-2-yl (1Z)-N-(4-methoxyanilino)-2-oxopropanimidothioate

1,3-benzothiazol-2-yl (1Z)-N-(4-methoxyanilino)-2-oxopropanimidothioate (PubChem CID 53242492) has the molecular formula C17H15N3O2S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl (1Z)-N-(4-methoxyanilino)-2-oxopropanimidothioate.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl (1Z)-N-(4-methoxyanilino)-2-oxopropanimidothioate
PubChem CID53242492
Molecular FormulaC17H15N3O2S2
Molecular Weight357.46 g/mol
Exact Mass357.06
IUPAC Name1,3-benzothiazol-2-yl (1Z)-N-(4-methoxyanilino)-2-oxopropanimidothioate
SMILESCOc1ccc(N/N=C(\Sc2nc3ccccc3s2)C(C)=O)cc1
InChIInChI=1S/C17H15N3O2S2/c1-11(21)16(20-19-12-7-9-13(22-2)10-8-12)24-17-18-14-5-3-4-6-15(14)23-17/h3-10,19H,1-2H3/b20-16-
InChIKeyJCRLHWMOKPQOPE-SILNSSARSA-N
XLogP4.41
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

S-(1,3-benzothiazol-2-yl) 2-(4-methoxyphenyl)ethanethioate
CID 673247
N-(4-methoxyphenyl)-1,3-benzothiazole-2-carboxamide
CID 724615
ethyl (2Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(2-chlorophenyl)hydrazinylidene]acetate
CID 6323820
S-(1,3-benzothiazol-2-yl) 3-(4-methoxyphenyl)benzenecarbothioate
CID 5170537
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 57312228
dimethyl 2-(1,3-benzothiazol-2-ylsulfanyl)but-2-enedioate
CID 70492967
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 9438320
sodium;hydride;methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-4-oxobutanoate
CID 173407496
N-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 45077506
N'-(4-methoxyanilino)-2-oxopropanimidamide
CID 6340122
(E)-N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)but-2-enimidamide
CID 7098721
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl (1Z)-N-(4-methoxyanilino)-2-oxopropanimidothioate?
The IUPAC name of 1,3-benzothiazol-2-yl (1Z)-N-(4-methoxyanilino)-2-oxopropanimidothioate (CID 53242492) is 1,3-benzothiazol-2-yl (1Z)-N-(4-methoxyanilino)-2-oxopropanimidothioate.
What is the SMILES notation for 1,3-benzothiazol-2-yl (1Z)-N-(4-methoxyanilino)-2-oxopropanimidothioate?
The canonical SMILES for 1,3-benzothiazol-2-yl (1Z)-N-(4-methoxyanilino)-2-oxopropanimidothioate is COc1ccc(N/N=C(\Sc2nc3ccccc3s2)C(C)=O)cc1.
What is the InChIKey of 1,3-benzothiazol-2-yl (1Z)-N-(4-methoxyanilino)-2-oxopropanimidothioate?
The InChIKey is JCRLHWMOKPQOPE-SILNSSARSA-N. The full InChI is InChI=1S/C17H15N3O2S2/c1-11(21)16(20-19-12-7-9-13(22-2)10-8-12)24-17-18-14-5-3-4-6-15(14)23-17/h3-10,19H,1-2H3/b20-16-.
What are the key properties of 1,3-benzothiazol-2-yl (1Z)-N-(4-methoxyanilino)-2-oxopropanimidothioate?
1,3-benzothiazol-2-yl (1Z)-N-(4-methoxyanilino)-2-oxopropanimidothioate has a molecular weight of 357.46 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl (1Z)-N-(4-methoxyanilino)-2-oxopropanimidothioate is sourced from PubChem (CID 53242492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).