3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[1-(thiophen-3-ylmethyl)pyridin-1-ium-2-yl]methylidene]-1,3-thiazolidin-4-one

C25H23FN3OS3+ — CID 123673676

IUPAC3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[1-(thiophen-3-ylmethyl)pyridin-1-ium-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCCn1c(=Cc2cccc[n+]2Cc2ccsc2)sc(=C2Sc3c(ccc(F)c3C)N2C)c1=O
InChIInChI=1S/C25H23FN3OS3/c1-4-29-21(13-18-7-5-6-11-28(18)14-17-10-12-31-15-17)32-23(24(29)30)25-27(3)20-9-8-19(26)16(2)22(20)33-25/h5-13,15H,4,14H2,1-3H3/q+1
InChIKeyYMWPXLMKJIJHNE-UHFFFAOYSA-N
MW496.68 g/mol
LogP3.91
Rot. Bonds4

About 3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[1-(thiophen-3-ylmethyl)pyridin-1-ium-2-yl]methylidene]-1,3-thiazolidin-4-one

3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[1-(thiophen-3-ylmethyl)pyridin-1-ium-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 123673676) has the molecular formula C25H23FN3OS3+ and a molecular weight of 496.68 g/mol. Its IUPAC name is 3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[1-(thiophen-3-ylmethyl)pyridin-1-ium-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[1-(thiophen-3-ylmethyl)pyridin-1-ium-2-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID123673676
Molecular FormulaC25H23FN3OS3+
Molecular Weight496.68 g/mol
Exact Mass496.10
IUPAC Name3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[1-(thiophen-3-ylmethyl)pyridin-1-ium-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCCn1c(=Cc2cccc[n+]2Cc2ccsc2)sc(=C2Sc3c(ccc(F)c3C)N2C)c1=O
InChIInChI=1S/C25H23FN3OS3/c1-4-29-21(13-18-7-5-6-11-28(18)14-17-10-12-31-15-17)32-23(24(29)30)25-27(3)20-9-8-19(26)16(2)22(20)33-25/h5-13,15H,4,14H2,1-3H3/q+1
InChIKeyYMWPXLMKJIJHNE-UHFFFAOYSA-N
XLogP3.91
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 53.91
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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[1-(thiophen-3-ylmethyl)pyridin-1-ium-2-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[1-(thiophen-3-ylmethyl)pyridin-1-ium-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 123673676) is 3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[1-(thiophen-3-ylmethyl)pyridin-1-ium-2-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[1-(thiophen-3-ylmethyl)pyridin-1-ium-2-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[1-(thiophen-3-ylmethyl)pyridin-1-ium-2-yl]methylidene]-1,3-thiazolidin-4-one is CCn1c(=Cc2cccc[n+]2Cc2ccsc2)sc(=C2Sc3c(ccc(F)c3C)N2C)c1=O.
What is the InChIKey of 3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[1-(thiophen-3-ylmethyl)pyridin-1-ium-2-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is YMWPXLMKJIJHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN3OS3/c1-4-29-21(13-18-7-5-6-11-28(18)14-17-10-12-31-15-17)32-23(24(29)30)25-27(3)20-9-8-19(26)16(2)22(20)33-25/h5-13,15H,4,14H2,1-3H3/q+1.
What are the key properties of 3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[1-(thiophen-3-ylmethyl)pyridin-1-ium-2-yl]methylidene]-1,3-thiazolidin-4-one?
3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[1-(thiophen-3-ylmethyl)pyridin-1-ium-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 496.68 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[1-(thiophen-3-ylmethyl)pyridin-1-ium-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 123673676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).