(1Z)-1-[3-[2-(dimethylamino)ethyl]-5-hydroxy-1,3-benzothiazol-2-ylidene]propan-2-one

C14H18N2O2S — CID 70259902

IUPAC(1Z)-1-[3-[2-(dimethylamino)ethyl]-5-hydroxy-1,3-benzothiazol-2-ylidene]propan-2-one
SMILESCC(=O)/C=C1\Sc2ccc(O)cc2N1CCN(C)C
InChIInChI=1S/C14H18N2O2S/c1-10(17)8-14-16(7-6-15(2)3)12-9-11(18)4-5-13(12)19-14/h4-5,8-9,18H,6-7H2,1-3H3/b14-8-
InChIKeyVAVKOKROXWAZDY-ZSOIEALJSA-N
MW278.38 g/mol
LogP2.30
Rot. Bonds4

About (1Z)-1-[3-[2-(dimethylamino)ethyl]-5-hydroxy-1,3-benzothiazol-2-ylidene]propan-2-one

(1Z)-1-[3-[2-(dimethylamino)ethyl]-5-hydroxy-1,3-benzothiazol-2-ylidene]propan-2-one (PubChem CID 70259902) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is (1Z)-1-[3-[2-(dimethylamino)ethyl]-5-hydroxy-1,3-benzothiazol-2-ylidene]propan-2-one.

Molecular Properties

Compound Name(1Z)-1-[3-[2-(dimethylamino)ethyl]-5-hydroxy-1,3-benzothiazol-2-ylidene]propan-2-one
PubChem CID70259902
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name(1Z)-1-[3-[2-(dimethylamino)ethyl]-5-hydroxy-1,3-benzothiazol-2-ylidene]propan-2-one
SMILESCC(=O)/C=C1\Sc2ccc(O)cc2N1CCN(C)C
InChIInChI=1S/C14H18N2O2S/c1-10(17)8-14-16(7-6-15(2)3)12-9-11(18)4-5-13(12)19-14/h4-5,8-9,18H,6-7H2,1-3H3/b14-8-
InChIKeyVAVKOKROXWAZDY-ZSOIEALJSA-N
XLogP2.30
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.30
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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Related Compounds

(1Z)-1-[5-hydroxy-3-(2-piperazin-1-ylethyl)-1,3-benzothiazol-2-ylidene]propan-2-one
CID 70261230
(1Z)-1-[3-(2-hydroxyethyl)-1,3-benzothiazol-2-ylidene]propan-2-one
CID 176995744
[(2Z)-3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] acetate
CID 44633738
[3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] 2,2-dimethylpropanoate
CID 75060564
(1Z)-1-[5-(hydroxymethyl)-3-methyl-1,3-benzothiazol-2-ylidene]propan-2-one
CID 70260605
(2Z)-3-ethyl-N-methyl-2-(2-oxopropylidene)-1,3-benzothiazole-5-sulfonamide
CID 70256654
(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 670432
10-[3-[bis(trideuteriomethyl)amino]propyl]phenothiazin-2-ol
CID 57369155
(1Z)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 10039378
8-chloro-10-[3-(dimethylamino)propyl]phenothiazine-1,3-diol
CID 12519492
N,N-dimethyl-2-phenothiazin-10-ylethanamine;iodomethane
CID 23622918
acetic acid;8-chloro-10-[3-(dimethylamino)propyl]phenothiazin-4-ol
CID 71438522

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[3-[2-(dimethylamino)ethyl]-5-hydroxy-1,3-benzothiazol-2-ylidene]propan-2-one?
The IUPAC name of (1Z)-1-[3-[2-(dimethylamino)ethyl]-5-hydroxy-1,3-benzothiazol-2-ylidene]propan-2-one (CID 70259902) is (1Z)-1-[3-[2-(dimethylamino)ethyl]-5-hydroxy-1,3-benzothiazol-2-ylidene]propan-2-one.
What is the SMILES notation for (1Z)-1-[3-[2-(dimethylamino)ethyl]-5-hydroxy-1,3-benzothiazol-2-ylidene]propan-2-one?
The canonical SMILES for (1Z)-1-[3-[2-(dimethylamino)ethyl]-5-hydroxy-1,3-benzothiazol-2-ylidene]propan-2-one is CC(=O)/C=C1\Sc2ccc(O)cc2N1CCN(C)C.
What is the InChIKey of (1Z)-1-[3-[2-(dimethylamino)ethyl]-5-hydroxy-1,3-benzothiazol-2-ylidene]propan-2-one?
The InChIKey is VAVKOKROXWAZDY-ZSOIEALJSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-10(17)8-14-16(7-6-15(2)3)12-9-11(18)4-5-13(12)19-14/h4-5,8-9,18H,6-7H2,1-3H3/b14-8-.
What are the key properties of (1Z)-1-[3-[2-(dimethylamino)ethyl]-5-hydroxy-1,3-benzothiazol-2-ylidene]propan-2-one?
(1Z)-1-[3-[2-(dimethylamino)ethyl]-5-hydroxy-1,3-benzothiazol-2-ylidene]propan-2-one has a molecular weight of 278.38 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[3-[2-(dimethylamino)ethyl]-5-hydroxy-1,3-benzothiazol-2-ylidene]propan-2-one is sourced from PubChem (CID 70259902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).