2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(5-chloro-2-methoxyphenyl)propanamide

C18H17ClN2O2S2 — CID 46626706

IUPAC2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(5-chloro-2-methoxyphenyl)propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)SC1=Nc2ccccc2CS1
InChIInChI=1S/C18H17ClN2O2S2/c1-11(17(22)20-15-9-13(19)7-8-16(15)23-2)25-18-21-14-6-4-3-5-12(14)10-24-18/h3-9,11H,10H2,1-2H3,(H,20,22)
InChIKeyTWZZTNHICLHGTP-UHFFFAOYSA-N
MW392.93 g/mol
LogP5.34
Rot. Bonds4

About 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(5-chloro-2-methoxyphenyl)propanamide

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(5-chloro-2-methoxyphenyl)propanamide (PubChem CID 46626706) has the molecular formula C18H17ClN2O2S2 and a molecular weight of 392.93 g/mol. Its IUPAC name is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(5-chloro-2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(5-chloro-2-methoxyphenyl)propanamide
PubChem CID46626706
Molecular FormulaC18H17ClN2O2S2
Molecular Weight392.93 g/mol
Exact Mass392.04
IUPAC Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(5-chloro-2-methoxyphenyl)propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)SC1=Nc2ccccc2CS1
InChIInChI=1S/C18H17ClN2O2S2/c1-11(17(22)20-15-9-13(19)7-8-16(15)23-2)25-18-21-14-6-4-3-5-12(14)10-24-18/h3-9,11H,10H2,1-2H3,(H,20,22)
InChIKeyTWZZTNHICLHGTP-UHFFFAOYSA-N
XLogP5.34
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.93
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(2-chlorophenyl)propanamide
CID 46626799
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 46613880
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(2,6-dichlorophenyl)sulfanylpropanamide
CID 7466943
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 7415744
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 7760225
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 2563340
N-(5-chloro-2-methoxyphenyl)-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]propanamide
CID 23858757
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide
CID 7224530
(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7795905
N-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 23100138
N-(5-chloro-2-methoxyphenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51236769
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate
CID 7806467

Frequently Asked Questions

What is the IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(5-chloro-2-methoxyphenyl)propanamide?
The IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(5-chloro-2-methoxyphenyl)propanamide (CID 46626706) is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(5-chloro-2-methoxyphenyl)propanamide.
What is the SMILES notation for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(5-chloro-2-methoxyphenyl)propanamide?
The canonical SMILES for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(5-chloro-2-methoxyphenyl)propanamide is COc1ccc(Cl)cc1NC(=O)C(C)SC1=Nc2ccccc2CS1.
What is the InChIKey of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(5-chloro-2-methoxyphenyl)propanamide?
The InChIKey is TWZZTNHICLHGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S2/c1-11(17(22)20-15-9-13(19)7-8-16(15)23-2)25-18-21-14-6-4-3-5-12(14)10-24-18/h3-9,11H,10H2,1-2H3,(H,20,22).
What are the key properties of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(5-chloro-2-methoxyphenyl)propanamide?
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(5-chloro-2-methoxyphenyl)propanamide has a molecular weight of 392.93 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(5-chloro-2-methoxyphenyl)propanamide is sourced from PubChem (CID 46626706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).