3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(2-chloro-4,6-dimethoxyphenyl)propanamide

C20H20ClN3O4S — CID 46289428

IUPAC3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(2-chloro-4,6-dimethoxyphenyl)propanamide
SMILESCOc1cc(Cl)c(NC(=O)CCc2ccc3nc(NC(C)=O)sc3c2)c(OC)c1
InChIInChI=1S/C20H20ClN3O4S/c1-11(25)22-20-23-15-6-4-12(8-17(15)29-20)5-7-18(26)24-19-14(21)9-13(27-2)10-16(19)28-3/h4,6,8-10H,5,7H2,1-3H3,(H,24,26)(H,22,23,25)
InChIKeyGAEGQBCCAQRTEJ-UHFFFAOYSA-N
MW433.92 g/mol
LogP4.50
Rot. Bonds7

About 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(2-chloro-4,6-dimethoxyphenyl)propanamide

3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(2-chloro-4,6-dimethoxyphenyl)propanamide (PubChem CID 46289428) has the molecular formula C20H20ClN3O4S and a molecular weight of 433.92 g/mol. Its IUPAC name is 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(2-chloro-4,6-dimethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(2-chloro-4,6-dimethoxyphenyl)propanamide
PubChem CID46289428
Molecular FormulaC20H20ClN3O4S
Molecular Weight433.92 g/mol
Exact Mass433.09
IUPAC Name3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(2-chloro-4,6-dimethoxyphenyl)propanamide
SMILESCOc1cc(Cl)c(NC(=O)CCc2ccc3nc(NC(C)=O)sc3c2)c(OC)c1
InChIInChI=1S/C20H20ClN3O4S/c1-11(25)22-20-23-15-6-4-12(8-17(15)29-20)5-7-18(26)24-19-14(21)9-13(27-2)10-16(19)28-3/h4,6,8-10H,5,7H2,1-3H3,(H,24,26)(H,22,23,25)
InChIKeyGAEGQBCCAQRTEJ-UHFFFAOYSA-N
XLogP4.50
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(5-chloro-2-methoxyphenyl)propanamide
CID 46289407
3-(3-chloro-4-methoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 167848378
3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(3,5-dimethylphenyl)propanamide
CID 46289391
N-[6-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289506
3-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 19226041
3-(3,5-dimethoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 26707945
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)propanamide
CID 16551618
3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(4-butoxyphenyl)methyl]propanamide
CID 46289443
N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(4-ethylphenyl)propanamide
CID 55769442
2-(3,4-dichlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2596997
3-(2-acetamido-1,3-benzothiazol-6-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 92719568
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)propanamide
CID 46665605

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(2-chloro-4,6-dimethoxyphenyl)propanamide?
The IUPAC name of 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(2-chloro-4,6-dimethoxyphenyl)propanamide (CID 46289428) is 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(2-chloro-4,6-dimethoxyphenyl)propanamide.
What is the SMILES notation for 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(2-chloro-4,6-dimethoxyphenyl)propanamide?
The canonical SMILES for 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(2-chloro-4,6-dimethoxyphenyl)propanamide is COc1cc(Cl)c(NC(=O)CCc2ccc3nc(NC(C)=O)sc3c2)c(OC)c1.
What is the InChIKey of 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(2-chloro-4,6-dimethoxyphenyl)propanamide?
The InChIKey is GAEGQBCCAQRTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4S/c1-11(25)22-20-23-15-6-4-12(8-17(15)29-20)5-7-18(26)24-19-14(21)9-13(27-2)10-16(19)28-3/h4,6,8-10H,5,7H2,1-3H3,(H,24,26)(H,22,23,25).
What are the key properties of 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(2-chloro-4,6-dimethoxyphenyl)propanamide?
3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(2-chloro-4,6-dimethoxyphenyl)propanamide has a molecular weight of 433.92 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamido-1,3-benzothiazol-6-yl)-N-(2-chloro-4,6-dimethoxyphenyl)propanamide is sourced from PubChem (CID 46289428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).