(5Z)-3-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one

C19H27N2O4S2+ — CID 53376060

IUPAC(5Z)-3-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one
SMILESCCSC1=[N+](CCN(C)C)C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)S1
InChIInChI=1S/C19H27N2O4S2/c1-7-26-19-21(9-8-20(2)3)18(22)16(27-19)12-13-10-14(23-4)17(25-6)15(11-13)24-5/h10-12H,7-9H2,1-6H3/q+1/b16-12-
InChIKeyQFUHRJSDFYCMRF-VBKFSLOCSA-N
MW411.57 g/mol
LogP3.01
Rot. Bonds8

About (5Z)-3-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one

(5Z)-3-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one (PubChem CID 53376060) has the molecular formula C19H27N2O4S2+ and a molecular weight of 411.57 g/mol. Its IUPAC name is (5Z)-3-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one.

Molecular Properties

Compound Name(5Z)-3-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one
PubChem CID53376060
Molecular FormulaC19H27N2O4S2+
Molecular Weight411.57 g/mol
Exact Mass411.14
IUPAC Name(5Z)-3-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one
SMILESCCSC1=[N+](CCN(C)C)C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)S1
InChIInChI=1S/C19H27N2O4S2/c1-7-26-19-21(9-8-20(2)3)18(22)16(27-19)12-13-10-14(23-4)17(25-6)15(11-13)24-5/h10-12H,7-9H2,1-6H3/q+1/b16-12-
InChIKeyQFUHRJSDFYCMRF-VBKFSLOCSA-N
XLogP3.01
TPSA51.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one?
The IUPAC name of (5Z)-3-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one (CID 53376060) is (5Z)-3-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one.
What is the SMILES notation for (5Z)-3-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one?
The canonical SMILES for (5Z)-3-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one is CCSC1=[N+](CCN(C)C)C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)S1.
What is the InChIKey of (5Z)-3-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one?
The InChIKey is QFUHRJSDFYCMRF-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H27N2O4S2/c1-7-26-19-21(9-8-20(2)3)18(22)16(27-19)12-13-10-14(23-4)17(25-6)15(11-13)24-5/h10-12H,7-9H2,1-6H3/q+1/b16-12-.
What are the key properties of (5Z)-3-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one?
(5Z)-3-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one has a molecular weight of 411.57 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[2-(dimethylamino)ethyl]-2-ethylsulfanyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-3-ium-4-one is sourced from PubChem (CID 53376060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).