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

C21H19N3O6S2 — CID 3675927

IUPACN-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-2-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H19N3O6S2/c1-2-29-10-9-24-15-8-7-13(32(22,27)28)11-19(15)31-21(24)23-20(26)18-12-16(25)14-5-3-4-6-17(14)30-18/h3-8,11-12H,2,9-10H2,1H3,(H2,22,27,28)/b23-21-
InChIKeyPCICGZNTFYWWBW-LNVKXUELSA-N
MW473.53 g/mol
LogP2.23
Rot. Bonds6

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

N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-2-carboxamide (PubChem CID 3675927) has the molecular formula C21H19N3O6S2 and a molecular weight of 473.53 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-2-carboxamide
PubChem CID3675927
Molecular FormulaC21H19N3O6S2
Molecular Weight473.53 g/mol
Exact Mass473.07
IUPAC NameN-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-2-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H19N3O6S2/c1-2-29-10-9-24-15-8-7-13(32(22,27)28)11-19(15)31-21(24)23-20(26)18-12-16(25)14-5-3-4-6-17(14)30-18/h3-8,11-12H,2,9-10H2,1H3,(H2,22,27,28)/b23-21-
InChIKeyPCICGZNTFYWWBW-LNVKXUELSA-N
XLogP2.23
TPSA133.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.23
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

N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide
CID 3511349
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide
CID 16880033
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]-3,5-dimethoxybenzamide
CID 4072917
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-methoxynaphthalene-2-carboxamide
CID 4247487
N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide
CID 4190272
4-butoxy-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
CID 5235836
ethyl 2-[6-ethoxy-2-(4-oxochromene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5228808
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide
CID 16848956
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]-1,3-benzothiazole-6-carboxamide
CID 3624695

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-2-carboxamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-2-carboxamide (CID 3675927) is N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-2-carboxamide is CCOCCn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-2-carboxamide?
The InChIKey is PCICGZNTFYWWBW-LNVKXUELSA-N. The full InChI is InChI=1S/C21H19N3O6S2/c1-2-29-10-9-24-15-8-7-13(32(22,27)28)11-19(15)31-21(24)23-20(26)18-12-16(25)14-5-3-4-6-17(14)30-18/h3-8,11-12H,2,9-10H2,1H3,(H2,22,27,28)/b23-21-.
What are the key properties of N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-2-carboxamide?
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-2-carboxamide has a molecular weight of 473.53 g/mol, XLogP of 2.23, 6 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-oxochromene-2-carboxamide is sourced from PubChem (CID 3675927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).