(1Z)-1-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]butan-2-one

C14H17NO3S — CID 744620

IUPAC(1Z)-1-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]butan-2-one
SMILESCCC(=O)/C=C1\Sc2ccc(OC)cc2N1CCO
InChIInChI=1S/C14H17NO3S/c1-3-10(17)8-14-15(6-7-16)12-9-11(18-2)4-5-13(12)19-14/h4-5,8-9,16H,3,6-7H2,1-2H3/b14-8-
InChIKeyFRBHMIDEEQJRCM-ZSOIEALJSA-N
MW279.36 g/mol
LogP2.42
Rot. Bonds5

About (1Z)-1-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]butan-2-one

(1Z)-1-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]butan-2-one (PubChem CID 744620) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is (1Z)-1-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]butan-2-one.

Molecular Properties

Compound Name(1Z)-1-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]butan-2-one
PubChem CID744620
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name(1Z)-1-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]butan-2-one
SMILESCCC(=O)/C=C1\Sc2ccc(OC)cc2N1CCO
InChIInChI=1S/C14H17NO3S/c1-3-10(17)8-14-15(6-7-16)12-9-11(18-2)4-5-13(12)19-14/h4-5,8-9,16H,3,6-7H2,1-2H3/b14-8-
InChIKeyFRBHMIDEEQJRCM-ZSOIEALJSA-N
XLogP2.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]butan-2-one?
The IUPAC name of (1Z)-1-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]butan-2-one (CID 744620) is (1Z)-1-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]butan-2-one.
What is the SMILES notation for (1Z)-1-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]butan-2-one?
The canonical SMILES for (1Z)-1-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]butan-2-one is CCC(=O)/C=C1\Sc2ccc(OC)cc2N1CCO.
What is the InChIKey of (1Z)-1-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]butan-2-one?
The InChIKey is FRBHMIDEEQJRCM-ZSOIEALJSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-3-10(17)8-14-15(6-7-16)12-9-11(18-2)4-5-13(12)19-14/h4-5,8-9,16H,3,6-7H2,1-2H3/b14-8-.
What are the key properties of (1Z)-1-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]butan-2-one?
(1Z)-1-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]butan-2-one has a molecular weight of 279.36 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]butan-2-one is sourced from PubChem (CID 744620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).