4-(5-chloro-2-methoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxobutanamide

C20H19ClN2O4S — CID 108747754

IUPAC4-(5-chloro-2-methoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxobutanamide
SMILESCCOc1ccc2nc(NC(=O)CCC(=O)c3cc(Cl)ccc3OC)sc2c1
InChIInChI=1S/C20H19ClN2O4S/c1-3-27-13-5-6-15-18(11-13)28-20(22-15)23-19(25)9-7-16(24)14-10-12(21)4-8-17(14)26-2/h4-6,8,10-11H,3,7,9H2,1-2H3,(H,22,23,25)
InChIKeyWSDCVCYZWSMUHF-UHFFFAOYSA-N
MW418.90 g/mol
LogP4.96
Rot. Bonds8

About 4-(5-chloro-2-methoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxobutanamide

4-(5-chloro-2-methoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxobutanamide (PubChem CID 108747754) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(5-chloro-2-methoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxobutanamide
PubChem CID108747754
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Name4-(5-chloro-2-methoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxobutanamide
SMILESCCOc1ccc2nc(NC(=O)CCC(=O)c3cc(Cl)ccc3OC)sc2c1
InChIInChI=1S/C20H19ClN2O4S/c1-3-27-13-5-6-15-18(11-13)28-20(22-15)23-19(25)9-7-16(24)14-10-12(21)4-8-17(14)26-2/h4-6,8,10-11H,3,7,9H2,1-2H3,(H,22,23,25)
InChIKeyWSDCVCYZWSMUHF-UHFFFAOYSA-N
XLogP4.96
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 108747733
3-(3-chloro-4-methoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 167848378
3-(4-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 108747725
methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 108747758
2-(3-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 16551900
3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 18076696
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 18854268
3-(3,5-dimethoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 26707945
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenoxy)butanamide
CID 108761865
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(propan-2-ylamino)propanamide
CID 60852509
3-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 19226041
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dimethoxybenzamide
CID 1091092

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxobutanamide?
The IUPAC name of 4-(5-chloro-2-methoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxobutanamide (CID 108747754) is 4-(5-chloro-2-methoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxobutanamide.
What is the SMILES notation for 4-(5-chloro-2-methoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxobutanamide?
The canonical SMILES for 4-(5-chloro-2-methoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxobutanamide is CCOc1ccc2nc(NC(=O)CCC(=O)c3cc(Cl)ccc3OC)sc2c1.
What is the InChIKey of 4-(5-chloro-2-methoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxobutanamide?
The InChIKey is WSDCVCYZWSMUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-3-27-13-5-6-15-18(11-13)28-20(22-15)23-19(25)9-7-16(24)14-10-12(21)4-8-17(14)26-2/h4-6,8,10-11H,3,7,9H2,1-2H3,(H,22,23,25).
What are the key properties of 4-(5-chloro-2-methoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxobutanamide?
4-(5-chloro-2-methoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxobutanamide has a molecular weight of 418.90 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-oxobutanamide is sourced from PubChem (CID 108747754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).