3,4-dimethoxy-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

C20H22N2O5S2 — CID 43985096

IUPAC3,4-dimethoxy-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C20H22N2O5S2/c1-5-10-22-15-8-7-14(29(4,24)25)12-18(15)28-20(22)21-19(23)13-6-9-16(26-2)17(11-13)27-3/h6-9,11-12H,5,10H2,1-4H3/b21-20-
InChIKeyDNOLGFLRDSZQNB-MRCUWXFGSA-N
MW434.54 g/mol
LogP3.27
Rot. Bonds6

About 3,4-dimethoxy-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

3,4-dimethoxy-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43985096) has the molecular formula C20H22N2O5S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 3,4-dimethoxy-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID43985096
Molecular FormulaC20H22N2O5S2
Molecular Weight434.54 g/mol
Exact Mass434.10
IUPAC Name3,4-dimethoxy-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C20H22N2O5S2/c1-5-10-22-15-8-7-14(29(4,24)25)12-18(15)28-20(22)21-19(23)13-6-9-16(26-2)17(11-13)27-3/h6-9,11-12H,5,10H2,1-4H3/b21-20-
InChIKeyDNOLGFLRDSZQNB-MRCUWXFGSA-N
XLogP3.27
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 8612770
4-(diethylsulfamoyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985079
3-chloro-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 8612982
N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 43985159
4-methoxy-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7540820
4-(azepan-1-ylsulfonyl)-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985100
N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
CID 41134150
4-(diethylsulfamoyl)-N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41134050
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985122
3,5-dimethoxy-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983558
4-[benzyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985156
3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4056108

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 3,4-dimethoxy-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43985096) is 3,4-dimethoxy-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 3,4-dimethoxy-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is CCCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 3,4-dimethoxy-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is DNOLGFLRDSZQNB-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N2O5S2/c1-5-10-22-15-8-7-14(29(4,24)25)12-18(15)28-20(22)21-19(23)13-6-9-16(26-2)17(11-13)27-3/h6-9,11-12H,5,10H2,1-4H3/b21-20-.
What are the key properties of 3,4-dimethoxy-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?
3,4-dimethoxy-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 434.54 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43985096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).