N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide

C18H19N3O4S3 — CID 3598019

IUPACN-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
SMILESCCOCCn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C18H19N3O4S3/c1-2-25-10-9-21-15-7-6-14(28(19,23)24)12-16(15)27-18(21)20-17(22)8-5-13-4-3-11-26-13/h3-8,11-12H,2,9-10H2,1H3,(H2,19,23,24)/b8-5?,20-18-
InChIKeyILLBQIMHAAJXIP-PMNABCFNSA-N
MW437.57 g/mol
LogP2.59
Rot. Bonds7

About N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide

N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide (PubChem CID 3598019) has the molecular formula C18H19N3O4S3 and a molecular weight of 437.57 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
PubChem CID3598019
Molecular FormulaC18H19N3O4S3
Molecular Weight437.57 g/mol
Exact Mass437.05
IUPAC NameN-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
SMILESCCOCCn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C18H19N3O4S3/c1-2-25-10-9-21-15-7-6-14(28(19,23)24)12-16(15)27-18(21)20-17(22)8-5-13-4-3-11-26-13/h3-8,11-12H,2,9-10H2,1H3,(H2,19,23,24)/b8-5?,20-18-
InChIKeyILLBQIMHAAJXIP-PMNABCFNSA-N
XLogP2.59
TPSA103.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 78499848
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 4192747
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]butanamide
CID 5054221
(E)-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 41202896
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-ethylsulfonylbenzamide
CID 42524603
(E)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 7141537
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide
CID 3511349
ethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 74711512
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide
CID 4072917
3-(2-chlorophenyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 74909076
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-methoxynaphthalene-2-carboxamide
CID 4247487

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide (CID 3598019) is N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide is CCOCCn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is ILLBQIMHAAJXIP-PMNABCFNSA-N. The full InChI is InChI=1S/C18H19N3O4S3/c1-2-25-10-9-21-15-7-6-14(28(19,23)24)12-16(15)27-18(21)20-17(22)8-5-13-4-3-11-26-13/h3-8,11-12H,2,9-10H2,1H3,(H2,19,23,24)/b8-5?,20-18-.
What are the key properties of N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 437.57 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 3598019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).