S-(1,3-benzothiazol-2-yl) (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoethanethioate

C16H15N5O2S3 — CID 10835130

IUPACS-(1,3-benzothiazol-2-yl) (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoethanethioate
SMILESNc1nc(/C(=N/OC2CCCC2)C(=O)Sc2nc3ccccc3s2)ns1
InChIInChI=1S/C16H15N5O2S3/c17-15-19-13(21-26-15)12(20-23-9-5-1-2-6-9)14(22)25-16-18-10-7-3-4-8-11(10)24-16/h3-4,7-9H,1-2,5-6H2,(H2,17,19,21)/b20-12-
InChIKeyHTDZFHWKKIMUQG-NDENLUEZSA-N
MW405.53 g/mol
LogP3.71
Rot. Bonds5

About S-(1,3-benzothiazol-2-yl) (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoethanethioate

S-(1,3-benzothiazol-2-yl) (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoethanethioate (PubChem CID 10835130) has the molecular formula C16H15N5O2S3 and a molecular weight of 405.53 g/mol. Its IUPAC name is S-(1,3-benzothiazol-2-yl) (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoethanethioate.

Molecular Properties

Compound NameS-(1,3-benzothiazol-2-yl) (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoethanethioate
PubChem CID10835130
Molecular FormulaC16H15N5O2S3
Molecular Weight405.53 g/mol
Exact Mass405.04
IUPAC NameS-(1,3-benzothiazol-2-yl) (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoethanethioate
SMILESNc1nc(/C(=N/OC2CCCC2)C(=O)Sc2nc3ccccc3s2)ns1
InChIInChI=1S/C16H15N5O2S3/c17-15-19-13(21-26-15)12(20-23-9-5-1-2-6-9)14(22)25-16-18-10-7-3-4-8-11(10)24-16/h3-4,7-9H,1-2,5-6H2,(H2,17,19,21)/b20-12-
InChIKeyHTDZFHWKKIMUQG-NDENLUEZSA-N
XLogP3.71
TPSA103.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetic acid
CID 54111164
ethyl (2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopropyloxyiminoacetate
CID 22156252
2-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclopentyloxyacetamide
CID 83202439
(6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-(1,3-benzothiazol-2-ylsulfanyl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 136508945
(2Z)-N-(1,3-benzothiazol-2-yl)-2-cyclopentyloxyimino-2-(3,4-dichlorophenyl)acetamide
CID 86620922
S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate
CID 141289258
2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoethanethioic S-acid
CID 54129320
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
dimethyl 2-(1,3-benzothiazol-2-ylsulfanyl)but-2-enedioate
CID 70492967
N-(2-amino-1-cyclohexylethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride
CID 119590714
(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidine-2-carboxamide
CID 9006524
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide
CID 104956958

Frequently Asked Questions

What is the IUPAC name of S-(1,3-benzothiazol-2-yl) (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoethanethioate?
The IUPAC name of S-(1,3-benzothiazol-2-yl) (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoethanethioate (CID 10835130) is S-(1,3-benzothiazol-2-yl) (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoethanethioate.
What is the SMILES notation for S-(1,3-benzothiazol-2-yl) (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoethanethioate?
The canonical SMILES for S-(1,3-benzothiazol-2-yl) (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoethanethioate is Nc1nc(/C(=N/OC2CCCC2)C(=O)Sc2nc3ccccc3s2)ns1.
What is the InChIKey of S-(1,3-benzothiazol-2-yl) (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoethanethioate?
The InChIKey is HTDZFHWKKIMUQG-NDENLUEZSA-N. The full InChI is InChI=1S/C16H15N5O2S3/c17-15-19-13(21-26-15)12(20-23-9-5-1-2-6-9)14(22)25-16-18-10-7-3-4-8-11(10)24-16/h3-4,7-9H,1-2,5-6H2,(H2,17,19,21)/b20-12-.
What are the key properties of S-(1,3-benzothiazol-2-yl) (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoethanethioate?
S-(1,3-benzothiazol-2-yl) (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoethanethioate has a molecular weight of 405.53 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,3-benzothiazol-2-yl) (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoethanethioate is sourced from PubChem (CID 10835130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).