methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate chloride

C24H20ClF2N3O3S4 — CID 162306907

IUPACmethyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate chloride
SMILESCCn1c(=O)/c(=C2\Sc3c(ccc(F)c3F)N2C)s/c1=C\c1scc[n+]1Cc1ccsc1C(=O)OC.[Cl-]
InChIInChI=1S/C24H20F2N3O3S4.ClH/c1-4-29-17(11-16-28(8-10-33-16)12-13-7-9-34-19(13)24(31)32-3)35-21(22(29)30)23-27(2)15-6-5-14(25)18(26)20(15)36-23;/h5-11H,4,12H2,1-3H3;1H/q+1;/p-1/b23-21+;
InChIKeyYOZNRDFYLDWFCE-FKWCIMQXSA-M
MW600.16 g/mol
LogP0.59
Rot. Bonds5

About methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate chloride

methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate chloride (PubChem CID 162306907) has the molecular formula C24H20ClF2N3O3S4 and a molecular weight of 600.16 g/mol. Its IUPAC name is methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate chloride.

Molecular Properties

Compound Namemethyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate chloride
PubChem CID162306907
Molecular FormulaC24H20ClF2N3O3S4
Molecular Weight600.16 g/mol
Exact Mass599.00
IUPAC Namemethyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate chloride
SMILESCCn1c(=O)/c(=C2\Sc3c(ccc(F)c3F)N2C)s/c1=C\c1scc[n+]1Cc1ccsc1C(=O)OC.[Cl-]
InChIInChI=1S/C24H20F2N3O3S4.ClH/c1-4-29-17(11-16-28(8-10-33-16)12-13-7-9-34-19(13)24(31)32-3)35-21(22(29)30)23-27(2)15-6-5-14(25)18(26)20(15)36-23;/h5-11H,4,12H2,1-3H3;1H/q+1;/p-1/b23-21+;
InChIKeyYOZNRDFYLDWFCE-FKWCIMQXSA-M
XLogP0.59
TPSA55.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.16
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate chloride?
The IUPAC name of methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate chloride (CID 162306907) is methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate chloride.
What is the SMILES notation for methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate chloride?
The canonical SMILES for methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate chloride is CCn1c(=O)/c(=C2\Sc3c(ccc(F)c3F)N2C)s/c1=C\c1scc[n+]1Cc1ccsc1C(=O)OC.[Cl-].
What is the InChIKey of methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate chloride?
The InChIKey is YOZNRDFYLDWFCE-FKWCIMQXSA-M. The full InChI is InChI=1S/C24H20F2N3O3S4.ClH/c1-4-29-17(11-16-28(8-10-33-16)12-13-7-9-34-19(13)24(31)32-3)35-21(22(29)30)23-27(2)15-6-5-14(25)18(26)20(15)36-23;/h5-11H,4,12H2,1-3H3;1H/q+1;/p-1/b23-21+;.
What are the key properties of methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate chloride?
methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate chloride has a molecular weight of 600.16 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(Z)-[(5E)-5-(6,7-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]thiophene-2-carboxylate chloride is sourced from PubChem (CID 162306907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).