N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-ethylsulfonylphenyl)cyclopropane-1-carboxamide

C21H22N2O5S2 — CID 122655414

IUPACN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-ethylsulfonylphenyl)cyclopropane-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(C2(C(=O)Nc3nc4cc(OC)c(OC)cc4s3)CC2)cc1
InChIInChI=1S/C21H22N2O5S2/c1-4-30(25,26)14-7-5-13(6-8-14)21(9-10-21)19(24)23-20-22-15-11-16(27-2)17(28-3)12-18(15)29-20/h5-8,11-12H,4,9-10H2,1-3H3,(H,22,23,24)
InChIKeyVHQPFOVEWIYFBV-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.78
Rot. Bonds7

About N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-ethylsulfonylphenyl)cyclopropane-1-carboxamide

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-ethylsulfonylphenyl)cyclopropane-1-carboxamide (PubChem CID 122655414) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-ethylsulfonylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-ethylsulfonylphenyl)cyclopropane-1-carboxamide
PubChem CID122655414
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC NameN-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-ethylsulfonylphenyl)cyclopropane-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(C2(C(=O)Nc3nc4cc(OC)c(OC)cc4s3)CC2)cc1
InChIInChI=1S/C21H22N2O5S2/c1-4-30(25,26)14-7-5-13(6-8-14)21(9-10-21)19(24)23-20-22-15-11-16(27-2)17(28-3)12-18(15)29-20/h5-8,11-12H,4,9-10H2,1-3H3,(H,22,23,24)
InChIKeyVHQPFOVEWIYFBV-UHFFFAOYSA-N
XLogP3.78
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7295315
2-(cyclopentylamino)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 122655503
3-cyclopropyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)propanamide
CID 122655237
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-morpholin-4-ylacetamide
CID 122666656
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-2-(4-ethylsulfonylphenyl)acetamide
CID 122655231
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)-2-(4-ethynyl-2-methylphenoxy)acetamide
CID 134479225
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-phenylcyclopropane-1-carboxamide
CID 2528625
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-phenylcyclopentane-1-carboxamide
CID 3266949
methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41145905
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[methyl(methylsulfonyl)amino]acetamide
CID 43980536
1-(4-ethylsulfonylphenyl)cyclopropane-1-carbohydrazide
CID 116844192
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 41145741

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-ethylsulfonylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-ethylsulfonylphenyl)cyclopropane-1-carboxamide (CID 122655414) is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-ethylsulfonylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-ethylsulfonylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-ethylsulfonylphenyl)cyclopropane-1-carboxamide is CCS(=O)(=O)c1ccc(C2(C(=O)Nc3nc4cc(OC)c(OC)cc4s3)CC2)cc1.
What is the InChIKey of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-ethylsulfonylphenyl)cyclopropane-1-carboxamide?
The InChIKey is VHQPFOVEWIYFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-4-30(25,26)14-7-5-13(6-8-14)21(9-10-21)19(24)23-20-22-15-11-16(27-2)17(28-3)12-18(15)29-20/h5-8,11-12H,4,9-10H2,1-3H3,(H,22,23,24).
What are the key properties of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-ethylsulfonylphenyl)cyclopropane-1-carboxamide?
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-ethylsulfonylphenyl)cyclopropane-1-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-ethylsulfonylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 122655414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).