(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide

C17H15ClN2OS — CID 7063625

IUPAC(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
SMILESC[C@H](Cl)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H15ClN2OS/c1-11(18)17(21)19-13-8-6-12(7-9-13)10-16-20-14-4-2-3-5-15(14)22-16/h2-9,11H,10H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeySPJDINVVWPJKHO-NSHDSACASA-N
MW330.84 g/mol
LogP4.45
Rot. Bonds4

About (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide

(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide (PubChem CID 7063625) has the molecular formula C17H15ClN2OS and a molecular weight of 330.84 g/mol. Its IUPAC name is (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide.

Molecular Properties

Compound Name(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
PubChem CID7063625
Molecular FormulaC17H15ClN2OS
Molecular Weight330.84 g/mol
Exact Mass330.06
IUPAC Name(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
SMILESC[C@H](Cl)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H15ClN2OS/c1-11(18)17(21)19-13-8-6-12(7-9-13)10-16-20-14-4-2-3-5-15(14)22-16/h2-9,11H,10H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeySPJDINVVWPJKHO-NSHDSACASA-N
XLogP4.45
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate
CID 7874389
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide
CID 112794952
[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814627
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-propan-2-yloxybenzamide
CID 54858442
(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 8706909
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-cyanophenoxy)propanamide
CID 16547430
4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide
CID 120587004
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 4803701
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7866881
[1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 4804277
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide
CID 8773968
(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(3-oxopiperazin-1-yl)propanamide
CID 8773970

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide?
The IUPAC name of (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide (CID 7063625) is (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide.
What is the SMILES notation for (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide?
The canonical SMILES for (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide is C[C@H](Cl)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide?
The InChIKey is SPJDINVVWPJKHO-NSHDSACASA-N. The full InChI is InChI=1S/C17H15ClN2OS/c1-11(18)17(21)19-13-8-6-12(7-9-13)10-16-20-14-4-2-3-5-15(14)22-16/h2-9,11H,10H2,1H3,(H,19,21)/t11-/m0/s1.
What are the key properties of (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide?
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide has a molecular weight of 330.84 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide is sourced from PubChem (CID 7063625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).