N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide

C21H24N4O6S3 — CID 3586482

IUPACN-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H24N4O6S3/c1-31-13-12-25-18-9-8-17(33(22,27)28)14-19(18)32-21(25)23-20(26)15-4-6-16(7-5-15)34(29,30)24-10-2-3-11-24/h4-9,14H,2-3,10-13H2,1H3,(H2,22,27,28)/b23-21-
InChIKeyYGGIHOJLFWHCAW-LNVKXUELSA-N
MW524.65 g/mol
LogP1.52
Rot. Bonds7

About N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 3586482) has the molecular formula C21H24N4O6S3 and a molecular weight of 524.65 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID3586482
Molecular FormulaC21H24N4O6S3
Molecular Weight524.65 g/mol
Exact Mass524.09
IUPAC NameN-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H24N4O6S3/c1-31-13-12-25-18-9-8-17(33(22,27)28)14-19(18)32-21(25)23-20(26)15-4-6-16(7-5-15)34(29,30)24-10-2-3-11-24/h4-9,14H,2-3,10-13H2,1H3,(H2,22,27,28)/b23-21-
InChIKeyYGGIHOJLFWHCAW-LNVKXUELSA-N
XLogP1.52
TPSA141.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.65
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43983586
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 3566335
4-acetyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4197658
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 3489931
4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4283084
methyl 3-(2-ethoxyethyl)-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4050787
4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
CID 3663511
4-(diethylamino)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
CID 3467372
N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 40886442
4-(3-methylpiperidin-1-yl)sulfonyl-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983734
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41223079
4-(azepan-1-ylsulfonyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985100

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 3586482) is N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide is COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is YGGIHOJLFWHCAW-LNVKXUELSA-N. The full InChI is InChI=1S/C21H24N4O6S3/c1-31-13-12-25-18-9-8-17(33(22,27)28)14-19(18)32-21(25)23-20(26)15-4-6-16(7-5-15)34(29,30)24-10-2-3-11-24/h4-9,14H,2-3,10-13H2,1H3,(H2,22,27,28)/b23-21-.
What are the key properties of N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 524.65 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 3586482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).