(2S)-N-(1,3-benzothiazol-2-yl)-2-(4-chloro-2-methylphenoxy)propanamide

C17H15ClN2O2S — CID 2676975

IUPAC(2S)-N-(1,3-benzothiazol-2-yl)-2-(4-chloro-2-methylphenoxy)propanamide
SMILESCc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C17H15ClN2O2S/c1-10-9-12(18)7-8-14(10)22-11(2)16(21)20-17-19-13-5-3-4-6-15(13)23-17/h3-9,11H,1-2H3,(H,19,20,21)/t11-/m0/s1
InChIKeyHQQNVBRCFCCCII-NSHDSACASA-N
MW346.84 g/mol
LogP4.66
Rot. Bonds4

About (2S)-N-(1,3-benzothiazol-2-yl)-2-(4-chloro-2-methylphenoxy)propanamide

(2S)-N-(1,3-benzothiazol-2-yl)-2-(4-chloro-2-methylphenoxy)propanamide (PubChem CID 2676975) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-2-yl)-2-(4-chloro-2-methylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-2-yl)-2-(4-chloro-2-methylphenoxy)propanamide
PubChem CID2676975
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC Name(2S)-N-(1,3-benzothiazol-2-yl)-2-(4-chloro-2-methylphenoxy)propanamide
SMILESCc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C17H15ClN2O2S/c1-10-9-12(18)7-8-14(10)22-11(2)16(21)20-17-19-13-5-3-4-6-15(13)23-17/h3-9,11H,1-2H3,(H,19,20,21)/t11-/m0/s1
InChIKeyHQQNVBRCFCCCII-NSHDSACASA-N
XLogP4.66
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-2-methylphenoxy)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)propanamide
CID 19210259
(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 2215184
2-(4-chloro-2-methylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 4192388
(2S)-2-(2,4-dichlorophenoxy)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 2204293
(2R)-2-(4-chloro-2-methylphenoxy)-N-phenylpropanamide
CID 723976
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 3530730
2-(4-chloro-2-methylphenoxy)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 2930951
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)propanamide
CID 18837926
(2R)-2-(4-chloro-2-methylphenoxy)-N-(3-chlorophenyl)propanamide
CID 874173
2-(4-chloro-2-methylphenoxy)-N-(4-chloro-2-methylphenyl)propanamide
CID 2791540
N-(2-benzylsulfanyl-1,3-benzothiazol-6-yl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 2751701
(2R)-2-(4-chloro-2-methylphenoxy)-N-(2-fluorophenyl)propanamide
CID 724043

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-2-yl)-2-(4-chloro-2-methylphenoxy)propanamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-2-yl)-2-(4-chloro-2-methylphenoxy)propanamide (CID 2676975) is (2S)-N-(1,3-benzothiazol-2-yl)-2-(4-chloro-2-methylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-2-yl)-2-(4-chloro-2-methylphenoxy)propanamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-2-yl)-2-(4-chloro-2-methylphenoxy)propanamide is Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-2-yl)-2-(4-chloro-2-methylphenoxy)propanamide?
The InChIKey is HQQNVBRCFCCCII-NSHDSACASA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c1-10-9-12(18)7-8-14(10)22-11(2)16(21)20-17-19-13-5-3-4-6-15(13)23-17/h3-9,11H,1-2H3,(H,19,20,21)/t11-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-2-yl)-2-(4-chloro-2-methylphenoxy)propanamide?
(2S)-N-(1,3-benzothiazol-2-yl)-2-(4-chloro-2-methylphenoxy)propanamide has a molecular weight of 346.84 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzothiazol-2-yl)-2-(4-chloro-2-methylphenoxy)propanamide is sourced from PubChem (CID 2676975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).