2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one

C22H17BrF2N3OS4+ — CID 123475113

IUPAC2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one
SMILESCCn1c(=Cc2scc[n+]2Cc2ccsc2Br)sc(=C2Sc3c(ccc(F)c3F)N2C)c1=O
InChIInChI=1S/C22H17BrF2N3OS4/c1-3-28-16(10-15-27(7-9-30-15)11-12-6-8-31-20(12)23)32-19(21(28)29)22-26(2)14-5-4-13(24)17(25)18(14)33-22/h4-10H,3,11H2,1-2H3/q+1
InChIKeyAQPXXXRSIBNPMR-UHFFFAOYSA-N
MW585.57 g/mol
LogP4.57
Rot. Bonds4

About 2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one

2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one (PubChem CID 123475113) has the molecular formula C22H17BrF2N3OS4+ and a molecular weight of 585.57 g/mol. Its IUPAC name is 2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one
PubChem CID123475113
Molecular FormulaC22H17BrF2N3OS4+
Molecular Weight585.57 g/mol
Exact Mass583.94
IUPAC Name2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one
SMILESCCn1c(=Cc2scc[n+]2Cc2ccsc2Br)sc(=C2Sc3c(ccc(F)c3F)N2C)c1=O
InChIInChI=1S/C22H17BrF2N3OS4/c1-3-28-16(10-15-27(7-9-30-15)11-12-6-8-31-20(12)23)32-19(21(28)29)22-26(2)14-5-4-13(24)17(25)18(14)33-22/h4-10H,3,11H2,1-2H3/q+1
InChIKeyAQPXXXRSIBNPMR-UHFFFAOYSA-N
XLogP4.57
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.57
LogP ≤ 54.57
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 2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one?
The IUPAC name of 2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one (CID 123475113) is 2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one is CCn1c(=Cc2scc[n+]2Cc2ccsc2Br)sc(=C2Sc3c(ccc(F)c3F)N2C)c1=O.
What is the InChIKey of 2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one?
The InChIKey is AQPXXXRSIBNPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF2N3OS4/c1-3-28-16(10-15-27(7-9-30-15)11-12-6-8-31-20(12)23)32-19(21(28)29)22-26(2)14-5-4-13(24)17(25)18(14)33-22/h4-10H,3,11H2,1-2H3/q+1.
What are the key properties of 2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one?
2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one has a molecular weight of 585.57 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-bromothiophen-3-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 123475113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).