(2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate

C31H29N3O4S3 — CID 10167673

IUPAC(2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
SMILESCCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cc[n+](C)c2ccccc12.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C24H22N3OS2.C7H8O3S/c1-4-27-21(15-16-13-14-25(2)18-10-6-5-9-17(16)18)30-22(23(27)28)24-26(3)19-11-7-8-12-20(19)29-24;1-6-2-4-7(5-3-6)11(8,9)10/h5-15H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b24-22+;
InChIKeyZAQBTIITDFSVPQ-HDPAMLMOSA-M
MW603.79 g/mol
LogP3.94
Rot. Bonds3

About (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate

(2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate (PubChem CID 10167673) has the molecular formula C31H29N3O4S3 and a molecular weight of 603.79 g/mol. Its IUPAC name is (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
PubChem CID10167673
Molecular FormulaC31H29N3O4S3
Molecular Weight603.79 g/mol
Exact Mass603.13
IUPAC Name(2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
SMILESCCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cc[n+](C)c2ccccc12.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C24H22N3OS2.C7H8O3S/c1-4-27-21(15-16-13-14-25(2)18-10-6-5-9-17(16)18)30-22(23(27)28)24-26(3)19-11-7-8-12-20(19)29-24;1-6-2-4-7(5-3-6)11(8,9)10/h5-15H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b24-22+;
InChIKeyZAQBTIITDFSVPQ-HDPAMLMOSA-M
XLogP3.94
TPSA86.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.79
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
The IUPAC name of (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate (CID 10167673) is (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate.
What is the SMILES notation for (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
The canonical SMILES for (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate is CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cc[n+](C)c2ccccc12.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
The InChIKey is ZAQBTIITDFSVPQ-HDPAMLMOSA-M. The full InChI is InChI=1S/C24H22N3OS2.C7H8O3S/c1-4-27-21(15-16-13-14-25(2)18-10-6-5-9-17(16)18)30-22(23(27)28)24-26(3)19-11-7-8-12-20(19)29-24;1-6-2-4-7(5-3-6)11(8,9)10/h5-15H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b24-22+;.
What are the key properties of (2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate?
(2Z,5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate has a molecular weight of 603.79 g/mol, XLogP of 3.94, 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-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate is sourced from PubChem (CID 10167673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).