(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide

C18H18N2OS2 — CID 7865177

IUPAC(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H18N2OS2/c1-3-13-8-10-14(11-9-13)19-17(21)12(2)22-18-20-15-6-4-5-7-16(15)23-18/h4-12H,3H2,1-2H3,(H,19,21)/t12-/m1/s1
InChIKeyGTTCQDCTJLKNQX-GFCCVEGCSA-N
MW342.49 g/mol
LogP4.98
Rot. Bonds5

About (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide

(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide (PubChem CID 7865177) has the molecular formula C18H18N2OS2 and a molecular weight of 342.49 g/mol. Its IUPAC name is (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide
PubChem CID7865177
Molecular FormulaC18H18N2OS2
Molecular Weight342.49 g/mol
Exact Mass342.09
IUPAC Name(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H18N2OS2/c1-3-13-8-10-14(11-9-13)19-17(21)12(2)22-18-20-15-6-4-5-7-16(15)23-18/h4-12H,3H2,1-2H3,(H,19,21)/t12-/m1/s1
InChIKeyGTTCQDCTJLKNQX-GFCCVEGCSA-N
XLogP4.98
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(4-ethylphenyl)urea
CID 27522356
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 7865333
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
CID 7756911
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide
CID 2621017
(2S)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 2581707
(2S)-N-(4-ethylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7557431
ethyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 7248184
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 8632160
(2S)-N-(4-ethylphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 7499741
N-(4-ethylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 17403660
N-(4-ethylphenyl)-2-phenylsulfanylpropanamide
CID 2928214
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 41323684

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide?
The IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide (CID 7865177) is (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide.
What is the SMILES notation for (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide?
The canonical SMILES for (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide is CCc1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3s2)cc1.
What is the InChIKey of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide?
The InChIKey is GTTCQDCTJLKNQX-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18N2OS2/c1-3-13-8-10-14(11-9-13)19-17(21)12(2)22-18-20-15-6-4-5-7-16(15)23-18/h4-12H,3H2,1-2H3,(H,19,21)/t12-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide?
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide has a molecular weight of 342.49 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide is sourced from PubChem (CID 7865177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).