(2Z,5Z)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

C24H22N3OS3+ — CID 135801657

IUPAC(2Z,5Z)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1/CCC[n+]2c1sc1ccccc12
InChIInChI=1S/C24H22N3OS3/c1-3-26-21(28)20(24-25(2)16-10-4-6-12-18(16)30-24)31-22(26)15-9-8-14-27-17-11-5-7-13-19(17)29-23(15)27/h4-7,10-13H,3,8-9,14H2,1-2H3/q+1/b24-20-
InChIKeyAAEWQWFFDZXEPP-GFMRDNFCSA-N
MW464.66 g/mol
LogP3.73
Rot. Bonds1

About (2Z,5Z)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

(2Z,5Z)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 135801657) has the molecular formula C24H22N3OS3+ and a molecular weight of 464.66 g/mol. Its IUPAC name is (2Z,5Z)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5Z)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
PubChem CID135801657
Molecular FormulaC24H22N3OS3+
Molecular Weight464.66 g/mol
Exact Mass464.09
IUPAC Name(2Z,5Z)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1/CCC[n+]2c1sc1ccccc12
InChIInChI=1S/C24H22N3OS3/c1-3-26-21(28)20(24-25(2)16-10-4-6-12-18(16)30-24)31-22(26)15-9-8-14-27-17-11-5-7-13-19(17)29-23(15)27/h4-7,10-13H,3,8-9,14H2,1-2H3/q+1/b24-20-
InChIKeyAAEWQWFFDZXEPP-GFMRDNFCSA-N
XLogP3.73
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.66
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-ethyl-5-[3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 90836821
(2Z,5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-1,3-thiazolidin-4-one
CID 135514511
(5E)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3073214
(2E,5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 135801661
3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 4667873
3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-1,3-thiazolidin-4-one
CID 1101163
(4E)-4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)-3-oxocyclobuten-1-olate
CID 156672767
2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 85327821
(2E,5Z)-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 chloride
CID 10274960
(5E)-3-ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3037934
(2Z,5Z)-3-butyl-2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3100660
(5Z)-3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(5-hydroxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 59037721

Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5Z)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 135801657) is (2Z,5Z)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5Z)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5Z)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1/CCC[n+]2c1sc1ccccc12.
What is the InChIKey of (2Z,5Z)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The InChIKey is AAEWQWFFDZXEPP-GFMRDNFCSA-N. The full InChI is InChI=1S/C24H22N3OS3/c1-3-26-21(28)20(24-25(2)16-10-4-6-12-18(16)30-24)31-22(26)15-9-8-14-27-17-11-5-7-13-19(17)29-23(15)27/h4-7,10-13H,3,8-9,14H2,1-2H3/q+1/b24-20-.
What are the key properties of (2Z,5Z)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
(2Z,5Z)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 464.66 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135801657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).