(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)propanamide

C18H15Cl2N3O3S — CID 2215184

IUPAC(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)propanamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)sc2c1
InChIInChI=1S/C18H15Cl2N3O3S/c1-9(26-15-6-3-11(19)7-13(15)20)17(25)23-18-22-14-5-4-12(21-10(2)24)8-16(14)27-18/h3-9H,1-2H3,(H,21,24)(H,22,23,25)/t9-/m0/s1
InChIKeyURFRXCZEUNMYSM-VIFPVBQESA-N
MW424.31 g/mol
LogP4.97
Rot. Bonds5

About (2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)propanamide

(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)propanamide (PubChem CID 2215184) has the molecular formula C18H15Cl2N3O3S and a molecular weight of 424.31 g/mol. Its IUPAC name is (2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)propanamide
PubChem CID2215184
Molecular FormulaC18H15Cl2N3O3S
Molecular Weight424.31 g/mol
Exact Mass423.02
IUPAC Name(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)propanamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)sc2c1
InChIInChI=1S/C18H15Cl2N3O3S/c1-9(26-15-6-3-11(19)7-13(15)20)17(25)23-18-22-14-5-4-12(21-10(2)24)8-16(14)27-18/h3-9H,1-2H3,(H,21,24)(H,22,23,25)/t9-/m0/s1
InChIKeyURFRXCZEUNMYSM-VIFPVBQESA-N
XLogP4.97
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.31
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(2,4-dichlorophenoxy)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 2204293
(2R)-N-(4-acetamidophenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 1010932
(2S)-N-(1,3-benzothiazol-2-yl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 2676975
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)propanamide
CID 18837926
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 3530730
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 46290994
2-acetamido-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 18774937
N-[4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]phenyl]-2-methylpropanamide
CID 1293450
(2S)-2-(2,4-dichlorophenoxy)-N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)propanamide
CID 99966912
(2R)-2-(2,4-dichlorophenoxy)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 7939457
2-(2-chloro-4-nitrophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 19591228
(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-amino-3-methylbutanamide;hydrochloride
CID 119277664

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)propanamide?
The IUPAC name of (2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)propanamide (CID 2215184) is (2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)propanamide.
What is the SMILES notation for (2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)propanamide?
The canonical SMILES for (2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)propanamide is CC(=O)Nc1ccc2nc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)sc2c1.
What is the InChIKey of (2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)propanamide?
The InChIKey is URFRXCZEUNMYSM-VIFPVBQESA-N. The full InChI is InChI=1S/C18H15Cl2N3O3S/c1-9(26-15-6-3-11(19)7-13(15)20)17(25)23-18-22-14-5-4-12(21-10(2)24)8-16(14)27-18/h3-9H,1-2H3,(H,21,24)(H,22,23,25)/t9-/m0/s1.
What are the key properties of (2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)propanamide?
(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)propanamide has a molecular weight of 424.31 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)propanamide is sourced from PubChem (CID 2215184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).