4-(diethylamino)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide

C22H27N3O4S2 — CID 4129620

IUPAC4-(diethylamino)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
SMILESCCN(CC)c1ccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2CCOC)cc1
InChIInChI=1S/C22H27N3O4S2/c1-5-24(6-2)17-9-7-16(8-10-17)21(26)23-22-25(13-14-29-3)19-12-11-18(31(4,27)28)15-20(19)30-22/h7-12,15H,5-6,13-14H2,1-4H3/b23-22-
InChIKeyWKJMTGKRRQHANT-FCQUAONHSA-N
MW461.61 g/mol
LogP3.34
Rot. Bonds8

About 4-(diethylamino)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide

4-(diethylamino)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 4129620) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 4-(diethylamino)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-(diethylamino)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID4129620
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC Name4-(diethylamino)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
SMILESCCN(CC)c1ccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2CCOC)cc1
InChIInChI=1S/C22H27N3O4S2/c1-5-24(6-2)17-9-7-16(8-10-17)21(26)23-22-25(13-14-29-3)19-12-11-18(31(4,27)28)15-20(19)30-22/h7-12,15H,5-6,13-14H2,1-4H3/b23-22-
InChIKeyWKJMTGKRRQHANT-FCQUAONHSA-N
XLogP3.34
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(diethylamino)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
CID 3467372
methyl 2-[4-(diethylamino)benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4613471
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide
CID 41148807
4-(diethylsulfamoyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985079
4-acetyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4197658
2-bromo-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 3562310
4-(dimethylamino)-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 3304373
N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3,5-dimethoxybenzamide
CID 3560514
2,4-difluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 43938073
3,4-dimethoxy-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985096
N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylamino)benzamide
CID 41202017
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-methylthiadiazole-5-carboxamide
CID 43938597

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 4-(diethylamino)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide (CID 4129620) is 4-(diethylamino)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 4-(diethylamino)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 4-(diethylamino)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide is CCN(CC)c1ccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2CCOC)cc1.
What is the InChIKey of 4-(diethylamino)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is WKJMTGKRRQHANT-FCQUAONHSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-5-24(6-2)17-9-7-16(8-10-17)21(26)23-22-25(13-14-29-3)19-12-11-18(31(4,27)28)15-20(19)30-22/h7-12,15H,5-6,13-14H2,1-4H3/b23-22-.
What are the key properties of 4-(diethylamino)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide?
4-(diethylamino)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 461.61 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 4129620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).