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

C24H21FN3O4S3+ — CID 90385354

IUPACmethyl 5-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]furan-2-carboxylate
SMILESCCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccc(C(=O)OC)o1
InChIInChI=1S/C24H21FN3O4S3/c1-4-28-20(12-19-27(9-10-33-19)13-15-6-8-17(32-15)24(30)31-3)35-21(22(28)29)23-26(2)16-7-5-14(25)11-18(16)34-23/h5-12H,4,13H2,1-3H3/q+1/b23-21+
InChIKeyRFFWZEFSEMIGDP-XTQSDGFTSA-N
MW530.65 g/mol
LogP2.98
Rot. Bonds5

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

methyl 5-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]furan-2-carboxylate (PubChem CID 90385354) has the molecular formula C24H21FN3O4S3+ and a molecular weight of 530.65 g/mol. Its IUPAC name is methyl 5-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]furan-2-carboxylate
PubChem CID90385354
Molecular FormulaC24H21FN3O4S3+
Molecular Weight530.65 g/mol
Exact Mass530.07
IUPAC Namemethyl 5-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]furan-2-carboxylate
SMILESCCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccc(C(=O)OC)o1
InChIInChI=1S/C24H21FN3O4S3/c1-4-28-20(12-19-27(9-10-33-19)13-15-6-8-17(32-15)24(30)31-3)35-21(22(28)29)23-26(2)16-7-5-14(25)11-18(16)34-23/h5-12H,4,13H2,1-3H3/q+1/b23-21+
InChIKeyRFFWZEFSEMIGDP-XTQSDGFTSA-N
XLogP2.98
TPSA68.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]furan-2-carboxylate (CID 90385354) is methyl 5-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]furan-2-carboxylate is CCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccc(C(=O)OC)o1.
What is the InChIKey of methyl 5-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]furan-2-carboxylate?
The InChIKey is RFFWZEFSEMIGDP-XTQSDGFTSA-N. The full InChI is InChI=1S/C24H21FN3O4S3/c1-4-28-20(12-19-27(9-10-33-19)13-15-6-8-17(32-15)24(30)31-3)35-21(22(28)29)23-26(2)16-7-5-14(25)11-18(16)34-23/h5-12H,4,13H2,1-3H3/q+1/b23-21+.
What are the key properties of methyl 5-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]furan-2-carboxylate?
methyl 5-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]furan-2-carboxylate has a molecular weight of 530.65 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[(Z)-[(5E)-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-1,3-thiazol-3-ium-3-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 90385354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).