(2Z,5E)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate

C21H25N3O3S3 — CID 6449119

IUPAC(2Z,5E)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate
SMILESCC(=O)[O-].CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\C1=[N+](CC)CCS1
InChIInChI=1S/C19H22N3OS3.C2H4O2/c1-4-21-10-11-24-15(21)12-16-22(5-2)18(23)17(26-16)19-20(3)13-8-6-7-9-14(13)25-19;1-2(3)4/h6-9,12H,4-5,10-11H2,1-3H3;1H3,(H,3,4)/q+1;/p-1/b19-17+;
InChIKeyKNCIJUSJTRQDPU-ZJSKVYKZSA-M
MW463.65 g/mol
LogP0.95
Rot. Bonds3

About (2Z,5E)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate

(2Z,5E)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate (PubChem CID 6449119) has the molecular formula C21H25N3O3S3 and a molecular weight of 463.65 g/mol. Its IUPAC name is (2Z,5E)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate.

Molecular Properties

Compound Name(2Z,5E)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate
PubChem CID6449119
Molecular FormulaC21H25N3O3S3
Molecular Weight463.65 g/mol
Exact Mass463.11
IUPAC Name(2Z,5E)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate
SMILESCC(=O)[O-].CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\C1=[N+](CC)CCS1
InChIInChI=1S/C19H22N3OS3.C2H4O2/c1-4-21-10-11-24-15(21)12-16-22(5-2)18(23)17(26-16)19-20(3)13-8-6-7-9-14(13)25-19;1-2(3)4/h6-9,12H,4-5,10-11H2,1-3H3;1H3,(H,3,4)/q+1;/p-1/b19-17+;
InChIKeyKNCIJUSJTRQDPU-ZJSKVYKZSA-M
XLogP0.95
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.65
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methylbenzothiazol-2(3H)-ylidene)-4-oxo-2-thioxothiazolidin-3-acetic acid
CID 3037175
Thiazolium, 3-ethyl-2-((3-ethyl-5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thiazolidinylidene)methyl)-4-methyl-, acetate
CID 135515225
(E)-3-Ethyl-5-(3-methylbenzo[d]thiazol-2(3H)-ylidene)-2-thioxothiazolidin-4-one
CID 1731464
3-Thiazolidineacetic acid, 5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thioxo-, compd. with N,N-diethylethanamine (1:1)
CID 57357374
(Z)-N-(3-methylbenzo[d]thiazol-2(3H)-ylidene)-2-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)acetamide
CID 3238397
3-Allyl-5-(3-ethyl-3H-benzothiazol-2-ylidene)-2-thioxo-thiazolidin-4-one
CID 3094418
3-Ethyl-5-(3-ethyl-3H-benzothiazol-2-ylidene)-2-thioxo-thiazolidin-4-one
CID 1719670
N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
CID 3239004
5-(3-Ethylbenzothiazol-2(3H)-ylidene)-4-oxo-2-thioxothiazolidin-3-acetic acid
CID 109917
2-[5-(3-Methyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 170527
5-(3-Allyl-3H-benzothiazol-2-ylidene)-3-methyl-2-thioxo-thiazolidin-4-one
CID 3146438
(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5761537

Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate?
The IUPAC name of (2Z,5E)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate (CID 6449119) is (2Z,5E)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate.
What is the SMILES notation for (2Z,5E)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate?
The canonical SMILES for (2Z,5E)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate is CC(=O)[O-].CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\C1=[N+](CC)CCS1.
What is the InChIKey of (2Z,5E)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate?
The InChIKey is KNCIJUSJTRQDPU-ZJSKVYKZSA-M. The full InChI is InChI=1S/C19H22N3OS3.C2H4O2/c1-4-21-10-11-24-15(21)12-16-22(5-2)18(23)17(26-16)19-20(3)13-8-6-7-9-14(13)25-19;1-2(3)4/h6-9,12H,4-5,10-11H2,1-3H3;1H3,(H,3,4)/q+1;/p-1/b19-17+;.
What are the key properties of (2Z,5E)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate?
(2Z,5E)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate has a molecular weight of 463.65 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-3-ethyl-2-[(3-ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one acetate is sourced from PubChem (CID 6449119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).