N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide

C22H21N3O4S2 — CID 3511349

IUPACN-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2cccc3ccccc23)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C22H21N3O4S2/c1-2-29-13-12-25-19-11-10-16(31(23,27)28)14-20(19)30-22(25)24-21(26)18-9-5-7-15-6-3-4-8-17(15)18/h3-11,14H,2,12-13H2,1H3,(H2,23,27,28)/b24-22-
InChIKeyHBEIVHJBBAGLRC-GYHWCHFESA-N
MW455.56 g/mol
LogP3.28
Rot. Bonds6

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

N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide (PubChem CID 3511349) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide
PubChem CID3511349
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC NameN-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2cccc3ccccc23)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C22H21N3O4S2/c1-2-29-13-12-25-19-11-10-16(31(23,27)28)14-20(19)30-22(25)24-21(26)18-9-5-7-15-6-3-4-8-17(15)18/h3-11,14H,2,12-13H2,1H3,(H2,23,27,28)/b24-22-
InChIKeyHBEIVHJBBAGLRC-GYHWCHFESA-N
XLogP3.28
TPSA103.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide
CID 4050285
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-methoxynaphthalene-2-carboxamide
CID 4247487
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide
CID 4577895
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-2-carboxamide
CID 3675927
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]-4-ethylsulfonylbenzamide
CID 42524603
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide
CID 16848956
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide
CID 4072917
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-methyl-1,2-oxazole-5-carboxamide
CID 16880033
N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide
CID 4190272
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 121042512

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide (CID 3511349) is N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide is CCOCCn1/c(=N/C(=O)c2cccc3ccccc23)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide?
The InChIKey is HBEIVHJBBAGLRC-GYHWCHFESA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-2-29-13-12-25-19-11-10-16(31(23,27)28)14-20(19)30-22(25)24-21(26)18-9-5-7-15-6-3-4-8-17(15)18/h3-11,14H,2,12-13H2,1H3,(H2,23,27,28)/b24-22-.
What are the key properties of N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide?
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide is sourced from PubChem (CID 3511349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).