S-[2-oxo-2-[(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]ethyl] ethanethioate

C14H12N2O2S2 — CID 4521570

IUPACS-[2-oxo-2-[(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]ethyl] ethanethioate
SMILESC#CCn1/c(=N/C(=O)CSC(C)=O)sc2ccccc21
InChIInChI=1S/C14H12N2O2S2/c1-3-8-16-11-6-4-5-7-12(11)20-14(16)15-13(18)9-19-10(2)17/h1,4-7H,8-9H2,2H3/b15-14-
InChIKeyNZLZPJIYTWQWIO-PFONDFGASA-N
MW304.40 g/mol
LogP2.04
Rot. Bonds3

About S-[2-oxo-2-[(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]ethyl] ethanethioate

S-[2-oxo-2-[(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]ethyl] ethanethioate (PubChem CID 4521570) has the molecular formula C14H12N2O2S2 and a molecular weight of 304.40 g/mol. Its IUPAC name is S-[2-oxo-2-[(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]ethyl] ethanethioate
PubChem CID4521570
Molecular FormulaC14H12N2O2S2
Molecular Weight304.40 g/mol
Exact Mass304.03
IUPAC NameS-[2-oxo-2-[(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]ethyl] ethanethioate
SMILESC#CCn1/c(=N/C(=O)CSC(C)=O)sc2ccccc21
InChIInChI=1S/C14H12N2O2S2/c1-3-8-16-11-6-4-5-7-12(11)20-14(16)15-13(18)9-19-10(2)17/h1,4-7H,8-9H2,2H3/b15-14-
InChIKeyNZLZPJIYTWQWIO-PFONDFGASA-N
XLogP2.04
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze S-[2-oxo-2-[(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]ethyl] ethanethioate with MolForge

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Related Compounds

S-[2-[(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
CID 16949398
3-phenyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 4656911
2,2-diphenyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 3550580
(NZ)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)nitrous amide
CID 10330959
N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
CID 4626305
3,4-dimethyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3562348
3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079538
3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide
CID 16880087
4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4652558
2,4-dichloro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5067546
4-(benzenesulfonamido)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043797
4-pentoxy-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4187958

Frequently Asked Questions

What is the IUPAC name of S-[2-oxo-2-[(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-[(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]ethyl] ethanethioate (CID 4521570) is S-[2-oxo-2-[(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-[(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-[(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]ethyl] ethanethioate is C#CCn1/c(=N/C(=O)CSC(C)=O)sc2ccccc21.
What is the InChIKey of S-[2-oxo-2-[(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]ethyl] ethanethioate?
The InChIKey is NZLZPJIYTWQWIO-PFONDFGASA-N. The full InChI is InChI=1S/C14H12N2O2S2/c1-3-8-16-11-6-4-5-7-12(11)20-14(16)15-13(18)9-19-10(2)17/h1,4-7H,8-9H2,2H3/b15-14-.
What are the key properties of S-[2-oxo-2-[(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]ethyl] ethanethioate?
S-[2-oxo-2-[(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]ethyl] ethanethioate has a molecular weight of 304.40 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-[(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]ethyl] ethanethioate is sourced from PubChem (CID 4521570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).