4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide

C21H24ClN3O5S2 — CID 4231281

IUPAC4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCOCCN(CCOC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(Cl)ccc3n2C)cc1
InChIInChI=1S/C21H24ClN3O5S2/c1-24-18-9-6-16(22)14-19(18)31-21(24)23-20(26)15-4-7-17(8-5-15)32(27,28)25(10-12-29-2)11-13-30-3/h4-9,14H,10-13H2,1-3H3/b23-21-
InChIKeyGJGWQSJNARTQDV-LNVKXUELSA-N
MW498.03 g/mol
LogP2.92
Rot. Bonds9

About 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide

4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4231281) has the molecular formula C21H24ClN3O5S2 and a molecular weight of 498.03 g/mol. Its IUPAC name is 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID4231281
Molecular FormulaC21H24ClN3O5S2
Molecular Weight498.03 g/mol
Exact Mass497.08
IUPAC Name4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCOCCN(CCOC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(Cl)ccc3n2C)cc1
InChIInChI=1S/C21H24ClN3O5S2/c1-24-18-9-6-16(22)14-19(18)31-21(24)23-20(26)15-4-7-17(8-5-15)32(27,28)25(10-12-29-2)11-13-30-3/h4-9,14H,10-13H2,1-3H3/b23-21-
InChIKeyGJGWQSJNARTQDV-LNVKXUELSA-N
XLogP2.92
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.03
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[bis(2-methoxyethyl)sulfamoyl]-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3576950
4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 5235659
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[cyclopropyl(methyl)sulfamoyl]benzamide
CID 41364170
4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047991
4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5053211
methyl 2-[2-[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4174015
4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43944638
methyl 2-[2-[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 3528708
4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40997108
4-(diethylsulfamoyl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide
CID 41235533
N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylsulfamoyl)benzamide
CID 40886330
N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dipropylsulfamoyl)benzamide
CID 43979241

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide (CID 4231281) is 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide is COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(Cl)ccc3n2C)cc1.
What is the InChIKey of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is GJGWQSJNARTQDV-LNVKXUELSA-N. The full InChI is InChI=1S/C21H24ClN3O5S2/c1-24-18-9-6-16(22)14-19(18)31-21(24)23-20(26)15-4-7-17(8-5-15)32(27,28)25(10-12-29-2)11-13-30-3/h4-9,14H,10-13H2,1-3H3/b23-21-.
What are the key properties of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 498.03 g/mol, XLogP of 2.92, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4231281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).