1,3-benzothiazol-2-ylmethyl 4-oxo-4-thiophen-2-ylbutanoate

C16H13NO3S2 — CID 2998710

IUPAC1,3-benzothiazol-2-ylmethyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(CCC(=O)c1cccs1)OCc1nc2ccccc2s1
InChIInChI=1S/C16H13NO3S2/c18-12(14-6-3-9-21-14)7-8-16(19)20-10-15-17-11-4-1-2-5-13(11)22-15/h1-6,9H,7-8,10H2
InChIKeyTYMQLVSQHIOUSI-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.06
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl 4-oxo-4-thiophen-2-ylbutanoate

1,3-benzothiazol-2-ylmethyl 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 2998710) has the molecular formula C16H13NO3S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID2998710
Molecular FormulaC16H13NO3S2
Molecular Weight331.42 g/mol
Exact Mass331.03
IUPAC Name1,3-benzothiazol-2-ylmethyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(CCC(=O)c1cccs1)OCc1nc2ccccc2s1
InChIInChI=1S/C16H13NO3S2/c18-12(14-6-3-9-21-14)7-8-16(19)20-10-15-17-11-4-1-2-5-13(11)22-15/h1-6,9H,7-8,10H2
InChIKeyTYMQLVSQHIOUSI-UHFFFAOYSA-N
XLogP4.06
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-oxo-4-thiophen-2-ylbutanoate (CID 2998710) is 1,3-benzothiazol-2-ylmethyl 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 4-oxo-4-thiophen-2-ylbutanoate is O=C(CCC(=O)c1cccs1)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is TYMQLVSQHIOUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S2/c18-12(14-6-3-9-21-14)7-8-16(19)20-10-15-17-11-4-1-2-5-13(11)22-15/h1-6,9H,7-8,10H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 4-oxo-4-thiophen-2-ylbutanoate?
1,3-benzothiazol-2-ylmethyl 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 331.42 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 2998710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).