(2R)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenyl)sulfanylpropanamide

C18H18N2O2S2 — CID 100526061

IUPAC(2R)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(S[C@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1
InChIInChI=1S/C18H18N2O2S2/c1-11-4-7-14(8-5-11)23-12(2)17(21)19-13-6-9-15-16(10-13)24-18(22)20(15)3/h4-10,12H,1-3H3,(H,19,21)/t12-/m1/s1
InChIKeyMKCAMMBYVPXSRX-GFCCVEGCSA-N
MW358.49 g/mol
LogP4.03
Rot. Bonds4

About (2R)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenyl)sulfanylpropanamide

(2R)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenyl)sulfanylpropanamide (PubChem CID 100526061) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is (2R)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenyl)sulfanylpropanamide
PubChem CID100526061
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Name(2R)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(S[C@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1
InChIInChI=1S/C18H18N2O2S2/c1-11-4-7-14(8-5-11)23-12(2)17(21)19-13-6-9-15-16(10-13)24-18(22)20(15)3/h4-10,12H,1-3H3,(H,19,21)/t12-/m1/s1
InChIKeyMKCAMMBYVPXSRX-GFCCVEGCSA-N
XLogP4.03
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(4-chlorophenyl)sulfanyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 100549627
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-phenylsulfanylpropanamide
CID 133203750
(2R)-2-(4-methylphenyl)sulfanyl-N-naphthalen-2-ylpropanamide
CID 126117082
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 2113012
(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100531605
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-methylsulfanylphenyl)propanamide
CID 9180009
(2R)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-naphthalen-2-yloxypropanamide
CID 100531474
2-(4-methylphenyl)sulfanyl-N-pyridin-4-ylpropanamide
CID 2978000
(2S)-N-(4-bromophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 126133104
N-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 2943102
2-chloro-5-[2-(4-methylphenyl)sulfanylpropanoylamino]benzoic acid
CID 23772380
N-(3-amino-4-fluorophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 43093514

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of (2R)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenyl)sulfanylpropanamide (CID 100526061) is (2R)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenyl)sulfanylpropanamide is Cc1ccc(S[C@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1.
What is the InChIKey of (2R)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is MKCAMMBYVPXSRX-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c1-11-4-7-14(8-5-11)23-12(2)17(21)19-13-6-9-15-16(10-13)24-18(22)20(15)3/h4-10,12H,1-3H3,(H,19,21)/t12-/m1/s1.
What are the key properties of (2R)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenyl)sulfanylpropanamide?
(2R)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 358.49 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 100526061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).