N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-ethylsulfonylbenzamide

C20H23N3O6S3 — CID 42524603

IUPACN-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-ethylsulfonylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)CC)cc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H23N3O6S3/c1-3-29-12-11-23-17-10-9-16(32(21,27)28)13-18(17)30-20(23)22-19(24)14-5-7-15(8-6-14)31(25,26)4-2/h5-10,13H,3-4,11-12H2,1-2H3,(H2,21,27,28)/b22-20-
InChIKeyFGZIMPIFBVDOIJ-XDOYNYLZSA-N
MW497.62 g/mol
LogP1.92
Rot. Bonds8

About N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-ethylsulfonylbenzamide

N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-ethylsulfonylbenzamide (PubChem CID 42524603) has the molecular formula C20H23N3O6S3 and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-ethylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-ethylsulfonylbenzamide
PubChem CID42524603
Molecular FormulaC20H23N3O6S3
Molecular Weight497.62 g/mol
Exact Mass497.07
IUPAC NameN-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-ethylsulfonylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)CC)cc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H23N3O6S3/c1-3-29-12-11-23-17-10-9-16(32(21,27)28)13-18(17)30-20(23)22-19(24)14-5-7-15(8-6-14)31(25,26)4-2/h5-10,13H,3-4,11-12H2,1-2H3,(H2,21,27,28)/b22-20-
InChIKeyFGZIMPIFBVDOIJ-XDOYNYLZSA-N
XLogP1.92
TPSA137.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
CID 5235836
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide
CID 4072917
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide
CID 3624695
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]butanamide
CID 5054221
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide
CID 16880033
4-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41044671
4-acetyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4197658
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide
CID 3511349
4-methoxy-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7540820
4-(diethylamino)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
CID 3467372
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide
CID 16848956
4-propan-2-yloxy-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983790

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-ethylsulfonylbenzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-ethylsulfonylbenzamide (CID 42524603) is N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-ethylsulfonylbenzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-ethylsulfonylbenzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-ethylsulfonylbenzamide is CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)CC)cc2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-ethylsulfonylbenzamide?
The InChIKey is FGZIMPIFBVDOIJ-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H23N3O6S3/c1-3-29-12-11-23-17-10-9-16(32(21,27)28)13-18(17)30-20(23)22-19(24)14-5-7-15(8-6-14)31(25,26)4-2/h5-10,13H,3-4,11-12H2,1-2H3,(H2,21,27,28)/b22-20-.
What are the key properties of N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-ethylsulfonylbenzamide?
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-ethylsulfonylbenzamide has a molecular weight of 497.62 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-ethylsulfonylbenzamide is sourced from PubChem (CID 42524603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).