(2Z,5E)-2-[[3-[2-(2-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

C26H25ClN3O2S3+ — CID 121481306

IUPAC(2Z,5E)-2-[[3-[2-(2-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCn1c(=O)/c(=C2\Sc3cc(OC)ccc3N2C)s/c1=C\c1scc[n+]1CCc1ccccc1Cl
InChIInChI=1S/C26H25ClN3O2S3/c1-4-30-23(16-22-29(13-14-33-22)12-11-17-7-5-6-8-19(17)27)35-24(25(30)31)26-28(2)20-10-9-18(32-3)15-21(20)34-26/h5-10,13-16H,4,11-12H2,1-3H3/q+1/b26-24+
InChIKeyVHTGTDWPHKWVIS-SHHOIMCASA-N
MW543.16 g/mol
LogP4.32
Rot. Bonds6

About (2Z,5E)-2-[[3-[2-(2-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

(2Z,5E)-2-[[3-[2-(2-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 121481306) has the molecular formula C26H25ClN3O2S3+ and a molecular weight of 543.16 g/mol. Its IUPAC name is (2Z,5E)-2-[[3-[2-(2-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5E)-2-[[3-[2-(2-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
PubChem CID121481306
Molecular FormulaC26H25ClN3O2S3+
Molecular Weight543.16 g/mol
Exact Mass542.08
IUPAC Name(2Z,5E)-2-[[3-[2-(2-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCn1c(=O)/c(=C2\Sc3cc(OC)ccc3N2C)s/c1=C\c1scc[n+]1CCc1ccccc1Cl
InChIInChI=1S/C26H25ClN3O2S3/c1-4-30-23(16-22-29(13-14-33-22)12-11-17-7-5-6-8-19(17)27)35-24(25(30)31)26-28(2)20-10-9-18(32-3)15-21(20)34-26/h5-10,13-16H,4,11-12H2,1-3H3/q+1/b26-24+
InChIKeyVHTGTDWPHKWVIS-SHHOIMCASA-N
XLogP4.32
TPSA38.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.16
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-2-[[3-[2-(2-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5E)-2-[[3-[2-(2-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 121481306) is (2Z,5E)-2-[[3-[2-(2-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5E)-2-[[3-[2-(2-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5E)-2-[[3-[2-(2-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCn1c(=O)/c(=C2\Sc3cc(OC)ccc3N2C)s/c1=C\c1scc[n+]1CCc1ccccc1Cl.
What is the InChIKey of (2Z,5E)-2-[[3-[2-(2-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The InChIKey is VHTGTDWPHKWVIS-SHHOIMCASA-N. The full InChI is InChI=1S/C26H25ClN3O2S3/c1-4-30-23(16-22-29(13-14-33-22)12-11-17-7-5-6-8-19(17)27)35-24(25(30)31)26-28(2)20-10-9-18(32-3)15-21(20)34-26/h5-10,13-16H,4,11-12H2,1-3H3/q+1/b26-24+.
What are the key properties of (2Z,5E)-2-[[3-[2-(2-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
(2Z,5E)-2-[[3-[2-(2-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 543.16 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-2-[[3-[2-(2-chlorophenyl)ethyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 121481306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).