(5Z)-3-[3-(diethylamino)propyl]-2-ethylsulfanyl-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one

C19H27N2O2S2+ — CID 53376586

IUPAC(5Z)-3-[3-(diethylamino)propyl]-2-ethylsulfanyl-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one
SMILESCCSC1=[N+](CCCN(CC)CC)C(=O)/C(=C/c2ccccc2O)S1
InChIInChI=1S/C19H26N2O2S2/c1-4-20(5-2)12-9-13-21-18(23)17(25-19(21)24-6-3)14-15-10-7-8-11-16(15)22/h7-8,10-11,14H,4-6,9,12-13H2,1-3H3/p+1
InChIKeyPQAORYIWPPVLQR-UHFFFAOYSA-O
MW379.57 g/mol
LogP3.86
Rot. Bonds8

About (5Z)-3-[3-(diethylamino)propyl]-2-ethylsulfanyl-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one

(5Z)-3-[3-(diethylamino)propyl]-2-ethylsulfanyl-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one (PubChem CID 53376586) has the molecular formula C19H27N2O2S2+ and a molecular weight of 379.57 g/mol. Its IUPAC name is (5Z)-3-[3-(diethylamino)propyl]-2-ethylsulfanyl-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one.

Molecular Properties

Compound Name(5Z)-3-[3-(diethylamino)propyl]-2-ethylsulfanyl-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one
PubChem CID53376586
Molecular FormulaC19H27N2O2S2+
Molecular Weight379.57 g/mol
Exact Mass379.15
IUPAC Name(5Z)-3-[3-(diethylamino)propyl]-2-ethylsulfanyl-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one
SMILESCCSC1=[N+](CCCN(CC)CC)C(=O)/C(=C/c2ccccc2O)S1
InChIInChI=1S/C19H26N2O2S2/c1-4-20(5-2)12-9-13-21-18(23)17(25-19(21)24-6-3)14-15-10-7-8-11-16(15)22/h7-8,10-11,14H,4-6,9,12-13H2,1-3H3/p+1
InChIKeyPQAORYIWPPVLQR-UHFFFAOYSA-O
XLogP3.86
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-ethylsulfanyl-4-[(2-hydroxyphenyl)methylidene]-1H-imidazol-5-one
CID 135426543
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CID 6010077
(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 19260734
5-[(2-hydroxyphenyl)methylidene]-3-methyl-2-methylsulfanylimidazol-4-one
CID 78627955
7-(diethylamino)-4-methyl-1-phenylsulfanylheptan-2-one
CID 58107837
(5Z)-3-ethyl-2-ethylimino-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18838724
2-[3-(diethylamino)propylsulfanyl]-1-phenylethanone
CID 59233394
N-[5-(diethylamino)pentan-2-yl]-2-(2-hydroxyphenyl)acetamide
CID 78916581
5-[(2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 175286744
N-[3-(diethylamino)propyl]-N-ethyl-2,3-dihydroxybenzamide
CID 102993947
N-[3-(diethylamino)propyl]-2,2-diphenyl-N-propan-2-ylacetamide
CID 3026496
2-(diethylamino)ethyl (E)-4,4-diphenylbut-2-enoate;hydrochloride
CID 175493319

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[3-(diethylamino)propyl]-2-ethylsulfanyl-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one?
The IUPAC name of (5Z)-3-[3-(diethylamino)propyl]-2-ethylsulfanyl-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one (CID 53376586) is (5Z)-3-[3-(diethylamino)propyl]-2-ethylsulfanyl-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one.
What is the SMILES notation for (5Z)-3-[3-(diethylamino)propyl]-2-ethylsulfanyl-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one?
The canonical SMILES for (5Z)-3-[3-(diethylamino)propyl]-2-ethylsulfanyl-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one is CCSC1=[N+](CCCN(CC)CC)C(=O)/C(=C/c2ccccc2O)S1.
What is the InChIKey of (5Z)-3-[3-(diethylamino)propyl]-2-ethylsulfanyl-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one?
The InChIKey is PQAORYIWPPVLQR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26N2O2S2/c1-4-20(5-2)12-9-13-21-18(23)17(25-19(21)24-6-3)14-15-10-7-8-11-16(15)22/h7-8,10-11,14H,4-6,9,12-13H2,1-3H3/p+1.
What are the key properties of (5Z)-3-[3-(diethylamino)propyl]-2-ethylsulfanyl-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one?
(5Z)-3-[3-(diethylamino)propyl]-2-ethylsulfanyl-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one has a molecular weight of 379.57 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[3-(diethylamino)propyl]-2-ethylsulfanyl-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one is sourced from PubChem (CID 53376586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).