(2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide

C16H14N2OS2 — CID 8882295

IUPAC(2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide
SMILESC[C@H](Sc1ccccc1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C16H14N2OS2/c1-11(20-12-7-3-2-4-8-12)15(19)18-16-17-13-9-5-6-10-14(13)21-16/h2-11H,1H3,(H,17,18,19)/t11-/m0/s1
InChIKeyIIPXCWOEGLWYCH-NSHDSACASA-N
MW314.44 g/mol
LogP4.42
Rot. Bonds4

About (2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide

(2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide (PubChem CID 8882295) has the molecular formula C16H14N2OS2 and a molecular weight of 314.44 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide
PubChem CID8882295
Molecular FormulaC16H14N2OS2
Molecular Weight314.44 g/mol
Exact Mass314.05
IUPAC Name(2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide
SMILESC[C@H](Sc1ccccc1)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C16H14N2OS2/c1-11(20-12-7-3-2-4-8-12)15(19)18-16-17-13-9-5-6-10-14(13)21-16/h2-11H,1H3,(H,17,18,19)/t11-/m0/s1
InChIKeyIIPXCWOEGLWYCH-NSHDSACASA-N
XLogP4.42
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(2R)-N-(1,3-benzothiazol-2-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 41417261
N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
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N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 23098297
N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
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CID 51203335
N-(1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
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(2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7450250
N-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropanamide
CID 57299473
(2S)-2-amino-N-(1,3-benzothiazol-2-yl)-3-methylbutanamide;hydrochloride
CID 119262464
N-(1,3-benzothiazol-2-yl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21012785

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide (CID 8882295) is (2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide is C[C@H](Sc1ccccc1)C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide?
The InChIKey is IIPXCWOEGLWYCH-NSHDSACASA-N. The full InChI is InChI=1S/C16H14N2OS2/c1-11(20-12-7-3-2-4-8-12)15(19)18-16-17-13-9-5-6-10-14(13)21-16/h2-11H,1H3,(H,17,18,19)/t11-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide?
(2S)-N-(1,3-benzothiazol-2-yl)-2-phenylsulfanylpropanamide has a molecular weight of 314.44 g/mol, XLogP of 4.42, 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-phenylsulfanylpropanamide is sourced from PubChem (CID 8882295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).