ethyl 3-(1,3-benzothiazol-2-yl)-4-ethoxy-4-sulfanylidenebutanoate

C15H17NO3S2 — CID 88658515

IUPACethyl 3-(1,3-benzothiazol-2-yl)-4-ethoxy-4-sulfanylidenebutanoate
SMILESCCOC(=O)CC(C(=S)OCC)c1nc2ccccc2s1
InChIInChI=1S/C15H17NO3S2/c1-3-18-13(17)9-10(15(20)19-4-2)14-16-11-7-5-6-8-12(11)21-14/h5-8,10H,3-4,9H2,1-2H3
InChIKeyYUPDAJPIENXZPW-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.70
Rot. Bonds6

About ethyl 3-(1,3-benzothiazol-2-yl)-4-ethoxy-4-sulfanylidenebutanoate

ethyl 3-(1,3-benzothiazol-2-yl)-4-ethoxy-4-sulfanylidenebutanoate (PubChem CID 88658515) has the molecular formula C15H17NO3S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is ethyl 3-(1,3-benzothiazol-2-yl)-4-ethoxy-4-sulfanylidenebutanoate.

Molecular Properties

Compound Nameethyl 3-(1,3-benzothiazol-2-yl)-4-ethoxy-4-sulfanylidenebutanoate
PubChem CID88658515
Molecular FormulaC15H17NO3S2
Molecular Weight323.44 g/mol
Exact Mass323.06
IUPAC Nameethyl 3-(1,3-benzothiazol-2-yl)-4-ethoxy-4-sulfanylidenebutanoate
SMILESCCOC(=O)CC(C(=S)OCC)c1nc2ccccc2s1
InChIInChI=1S/C15H17NO3S2/c1-3-18-13(17)9-10(15(20)19-4-2)14-16-11-7-5-6-8-12(11)21-14/h5-8,10H,3-4,9H2,1-2H3
InChIKeyYUPDAJPIENXZPW-UHFFFAOYSA-N
XLogP3.70
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-benzothiazol-2-yl)-4-ethoxy-4-sulfanylidenebutanoate?
The IUPAC name of ethyl 3-(1,3-benzothiazol-2-yl)-4-ethoxy-4-sulfanylidenebutanoate (CID 88658515) is ethyl 3-(1,3-benzothiazol-2-yl)-4-ethoxy-4-sulfanylidenebutanoate.
What is the SMILES notation for ethyl 3-(1,3-benzothiazol-2-yl)-4-ethoxy-4-sulfanylidenebutanoate?
The canonical SMILES for ethyl 3-(1,3-benzothiazol-2-yl)-4-ethoxy-4-sulfanylidenebutanoate is CCOC(=O)CC(C(=S)OCC)c1nc2ccccc2s1.
What is the InChIKey of ethyl 3-(1,3-benzothiazol-2-yl)-4-ethoxy-4-sulfanylidenebutanoate?
The InChIKey is YUPDAJPIENXZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S2/c1-3-18-13(17)9-10(15(20)19-4-2)14-16-11-7-5-6-8-12(11)21-14/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of ethyl 3-(1,3-benzothiazol-2-yl)-4-ethoxy-4-sulfanylidenebutanoate?
ethyl 3-(1,3-benzothiazol-2-yl)-4-ethoxy-4-sulfanylidenebutanoate has a molecular weight of 323.44 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-benzothiazol-2-yl)-4-ethoxy-4-sulfanylidenebutanoate is sourced from PubChem (CID 88658515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).