(5E)-1,3-diethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylimidazol-1-ium-4-one

C16H20N3OS2+ — CID 10623875

IUPAC(5E)-1,3-diethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylimidazol-1-ium-4-one
SMILESCCN1C(=O)/C(=C2\Sc3ccccc3N2C)[N+](CC)=C1SC
InChIInChI=1S/C16H20N3OS2/c1-5-18-13(14(20)19(6-2)16(18)21-4)15-17(3)11-9-7-8-10-12(11)22-15/h7-10H,5-6H2,1-4H3/q+1/b15-13+
InChIKeyQQXIXOKWVYICIH-FYWRMAATSA-N
MW334.49 g/mol
LogP3.01
Rot. Bonds2

About (5E)-1,3-diethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylimidazol-1-ium-4-one

(5E)-1,3-diethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylimidazol-1-ium-4-one (PubChem CID 10623875) has the molecular formula C16H20N3OS2+ and a molecular weight of 334.49 g/mol. Its IUPAC name is (5E)-1,3-diethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylimidazol-1-ium-4-one.

Molecular Properties

Compound Name(5E)-1,3-diethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylimidazol-1-ium-4-one
PubChem CID10623875
Molecular FormulaC16H20N3OS2+
Molecular Weight334.49 g/mol
Exact Mass334.10
IUPAC Name(5E)-1,3-diethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylimidazol-1-ium-4-one
SMILESCCN1C(=O)/C(=C2\Sc3ccccc3N2C)[N+](CC)=C1SC
InChIInChI=1S/C16H20N3OS2/c1-5-18-13(14(20)19(6-2)16(18)21-4)15-17(3)11-9-7-8-10-12(11)22-15/h7-10H,5-6H2,1-4H3/q+1/b15-13+
InChIKeyQQXIXOKWVYICIH-FYWRMAATSA-N
XLogP3.01
TPSA26.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-ethyl-1-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylideneimidazolidin-4-one
CID 22887445
(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2259982
3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 3846253
(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-prop-2-enyl-1,3-thiazol-3-ium-4-one
CID 11134961
(5Z)-2-benzylimino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3093947
3-ethyl-2-(4-methoxyphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3453739
(5Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3094700
(5E)-3-ethyl-2-(3-hydroxyphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 99901954
2-(3-chlorophenyl)imino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 5100154
2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3037175
(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5455150
1,3-diethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylideneimidazolidin-4-one
CID 73187613

Frequently Asked Questions

What is the IUPAC name of (5E)-1,3-diethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylimidazol-1-ium-4-one?
The IUPAC name of (5E)-1,3-diethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylimidazol-1-ium-4-one (CID 10623875) is (5E)-1,3-diethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylimidazol-1-ium-4-one.
What is the SMILES notation for (5E)-1,3-diethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylimidazol-1-ium-4-one?
The canonical SMILES for (5E)-1,3-diethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylimidazol-1-ium-4-one is CCN1C(=O)/C(=C2\Sc3ccccc3N2C)[N+](CC)=C1SC.
What is the InChIKey of (5E)-1,3-diethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylimidazol-1-ium-4-one?
The InChIKey is QQXIXOKWVYICIH-FYWRMAATSA-N. The full InChI is InChI=1S/C16H20N3OS2/c1-5-18-13(14(20)19(6-2)16(18)21-4)15-17(3)11-9-7-8-10-12(11)22-15/h7-10H,5-6H2,1-4H3/q+1/b15-13+.
What are the key properties of (5E)-1,3-diethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylimidazol-1-ium-4-one?
(5E)-1,3-diethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylimidazol-1-ium-4-one has a molecular weight of 334.49 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1,3-diethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylimidazol-1-ium-4-one is sourced from PubChem (CID 10623875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).