S-[2-[(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate

C14H16N2O3S2 — CID 4169670

IUPACS-[2-[(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
SMILESCCn1/c(=N/C(=O)CSC(C)=O)sc2cc(OC)ccc21
InChIInChI=1S/C14H16N2O3S2/c1-4-16-11-6-5-10(19-3)7-12(11)21-14(16)15-13(18)8-20-9(2)17/h5-7H,4,8H2,1-3H3/b15-14-
InChIKeyDJKDHXHEHWWVKJ-PFONDFGASA-N
MW324.43 g/mol
LogP2.44
Rot. Bonds4

About S-[2-[(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate

S-[2-[(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate (PubChem CID 4169670) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is S-[2-[(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
PubChem CID4169670
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC NameS-[2-[(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
SMILESCCn1/c(=N/C(=O)CSC(C)=O)sc2cc(OC)ccc21
InChIInChI=1S/C14H16N2O3S2/c1-4-16-11-6-5-10(19-3)7-12(11)21-14(16)15-13(18)8-20-9(2)17/h5-7H,4,8H2,1-3H3/b15-14-
InChIKeyDJKDHXHEHWWVKJ-PFONDFGASA-N
XLogP2.44
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate (CID 4169670) is S-[2-[(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate is CCn1/c(=N/C(=O)CSC(C)=O)sc2cc(OC)ccc21.
What is the InChIKey of S-[2-[(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate?
The InChIKey is DJKDHXHEHWWVKJ-PFONDFGASA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-4-16-11-6-5-10(19-3)7-12(11)21-14(16)15-13(18)8-20-9(2)17/h5-7H,4,8H2,1-3H3/b15-14-.
What are the key properties of S-[2-[(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate?
S-[2-[(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate has a molecular weight of 324.43 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 4169670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).