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

C22H27N3O5S2 — CID 5235836

IUPAC4-butoxy-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
SMILESCCCCOc1ccc(C(=O)/N=c2\sc3cc(S(N)(=O)=O)ccc3n2CCOCC)cc1
InChIInChI=1S/C22H27N3O5S2/c1-3-5-13-30-17-8-6-16(7-9-17)21(26)24-22-25(12-14-29-4-2)19-11-10-18(32(23,27)28)15-20(19)31-22/h6-11,15H,3-5,12-14H2,1-2H3,(H2,23,27,28)/b24-22-
InChIKeyURANLHCONTVWLN-GYHWCHFESA-N
MW477.61 g/mol
LogP3.31
Rot. Bonds10

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

4-butoxy-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 5235836) has the molecular formula C22H27N3O5S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 4-butoxy-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID5235836
Molecular FormulaC22H27N3O5S2
Molecular Weight477.61 g/mol
Exact Mass477.14
IUPAC Name4-butoxy-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
SMILESCCCCOc1ccc(C(=O)/N=c2\sc3cc(S(N)(=O)=O)ccc3n2CCOCC)cc1
InChIInChI=1S/C22H27N3O5S2/c1-3-5-13-30-17-8-6-16(7-9-17)21(26)24-22-25(12-14-29-4-2)19-11-10-18(32(23,27)28)15-20(19)31-22/h6-11,15H,3-5,12-14H2,1-2H3,(H2,23,27,28)/b24-22-
InChIKeyURANLHCONTVWLN-GYHWCHFESA-N
XLogP3.31
TPSA112.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-butoxy-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-ethylsulfonylbenzamide
CID 42524603
4-butoxy-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 5189278
methyl 2-(4-butoxybenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3443172
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
4-methoxy-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7540820
4-propan-2-yloxy-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983790
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]-2,5-dimethoxybenzamide
CID 16848956
4-acetyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4197658
4-butoxy-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5252740
4-(dibutylsulfamoyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983805

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 4-butoxy-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide (CID 5235836) is 4-butoxy-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 4-butoxy-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 4-butoxy-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide is CCCCOc1ccc(C(=O)/N=c2\sc3cc(S(N)(=O)=O)ccc3n2CCOCC)cc1.
What is the InChIKey of 4-butoxy-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is URANLHCONTVWLN-GYHWCHFESA-N. The full InChI is InChI=1S/C22H27N3O5S2/c1-3-5-13-30-17-8-6-16(7-9-17)21(26)24-22-25(12-14-29-4-2)19-11-10-18(32(23,27)28)15-20(19)31-22/h6-11,15H,3-5,12-14H2,1-2H3,(H2,23,27,28)/b24-22-.
What are the key properties of 4-butoxy-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide?
4-butoxy-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 477.61 g/mol, XLogP of 3.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 5235836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).