(5E)-3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one chloride

C18H21ClN2OS3 — CID 10787867

IUPAC(5E)-3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one chloride
SMILESCSC1=[N+](C2CCCCC2)C(=O)/C(=C2\Sc3ccccc3N2C)S1.[Cl-]
InChIInChI=1S/C18H21N2OS3.ClH/c1-19-13-10-6-7-11-14(13)23-17(19)15-16(21)20(18(22-2)24-15)12-8-4-3-5-9-12;/h6-7,10-12H,3-5,8-9H2,1-2H3;1H/q+1;/p-1/b17-15+;
InChIKeyUXGXORAFDHFWLK-INTLEYBYSA-M
MW413.03 g/mol
LogP1.74
Rot. Bonds1

About (5E)-3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one chloride

(5E)-3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one chloride (PubChem CID 10787867) has the molecular formula C18H21ClN2OS3 and a molecular weight of 413.03 g/mol. Its IUPAC name is (5E)-3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one chloride.

Molecular Properties

Compound Name(5E)-3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one chloride
PubChem CID10787867
Molecular FormulaC18H21ClN2OS3
Molecular Weight413.03 g/mol
Exact Mass412.05
IUPAC Name(5E)-3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one chloride
SMILESCSC1=[N+](C2CCCCC2)C(=O)/C(=C2\Sc3ccccc3N2C)S1.[Cl-]
InChIInChI=1S/C18H21N2OS3.ClH/c1-19-13-10-6-7-11-14(13)23-17(19)15-16(21)20(18(22-2)24-15)12-8-4-3-5-9-12;/h6-7,10-12H,3-5,8-9H2,1-2H3;1H/q+1;/p-1/b17-15+;
InChIKeyUXGXORAFDHFWLK-INTLEYBYSA-M
XLogP1.74
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.03
LogP ≤ 51.74
H-Bond Donors ≤ 50
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

(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-prop-2-enyl-1,3-thiazol-3-ium-4-one
CID 11134961
(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate
CID 10929739
4-methylbenzenesulfonate;(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-3-phenyl-1,3-thiazol-3-ium-4-one
CID 10745080
5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1205554
(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5455150
4-chloro-N-[3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 4736541
(5E)-1,3-diethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylimidazol-1-ium-4-one
CID 10623875
(2Z)-2-[(1-cyclohexylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 46912717
(5Z)-3-ethyl-1-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-sulfanylideneimidazolidin-4-one
CID 22887445
(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(E)-pyran-2-ylidenemethyl]-1,3-thiazol-3-ium-4-one
CID 144692918
2-[(5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3037175
3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 3846253

Frequently Asked Questions

What is the IUPAC name of (5E)-3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one chloride?
The IUPAC name of (5E)-3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one chloride (CID 10787867) is (5E)-3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one chloride.
What is the SMILES notation for (5E)-3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one chloride?
The canonical SMILES for (5E)-3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one chloride is CSC1=[N+](C2CCCCC2)C(=O)/C(=C2\Sc3ccccc3N2C)S1.[Cl-].
What is the InChIKey of (5E)-3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one chloride?
The InChIKey is UXGXORAFDHFWLK-INTLEYBYSA-M. The full InChI is InChI=1S/C18H21N2OS3.ClH/c1-19-13-10-6-7-11-14(13)23-17(19)15-16(21)20(18(22-2)24-15)12-8-4-3-5-9-12;/h6-7,10-12H,3-5,8-9H2,1-2H3;1H/q+1;/p-1/b17-15+;.
What are the key properties of (5E)-3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one chloride?
(5E)-3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one chloride has a molecular weight of 413.03 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one chloride is sourced from PubChem (CID 10787867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).