(2R)-2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid

C13H14N2O2S2 — CID 2376201

IUPAC(2R)-2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
SMILESC[C@@H](SCc1csc(Nc2ccccc2)n1)C(=O)O
InChIInChI=1S/C13H14N2O2S2/c1-9(12(16)17)18-7-11-8-19-13(15-11)14-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,14,15)(H,16,17)/t9-/m1/s1
InChIKeyJLHNZUNNQDQRHQ-SECBINFHSA-N
MW294.40 g/mol
LogP3.59
Rot. Bonds6

About (2R)-2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid

(2R)-2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid (PubChem CID 2376201) has the molecular formula C13H14N2O2S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is (2R)-2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
PubChem CID2376201
Molecular FormulaC13H14N2O2S2
Molecular Weight294.40 g/mol
Exact Mass294.05
IUPAC Name(2R)-2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
SMILESC[C@@H](SCc1csc(Nc2ccccc2)n1)C(=O)O
InChIInChI=1S/C13H14N2O2S2/c1-9(12(16)17)18-7-11-8-19-13(15-11)14-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,14,15)(H,16,17)/t9-/m1/s1
InChIKeyJLHNZUNNQDQRHQ-SECBINFHSA-N
XLogP3.59
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid
CID 43237495
4-butyl-N-phenyl-1,3-thiazol-2-amine
CID 141316457
2-(2-anilino-1,3-thiazol-4-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 27377769
ethyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetate
CID 24680091
2-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
CID 43241284
(2S,3S)-3-methyl-2-[[2-(4-methylanilino)-1,3-thiazol-4-yl]methylamino]pentanoic acid
CID 122100250
2-[2-(4-phenylanilino)-1,3-thiazol-4-yl]acetic acid
CID 58795522
4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
CID 2345699
2-O-[(2-anilino-1,3-thiazol-4-yl)methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505350
1-(2-anilino-1,3-thiazol-4-yl)propan-1-one
CID 58966318
2-(2-anilino-1,3-thiazol-4-yl)-N-(4-butylphenyl)acetamide
CID 30940399
methyl 2-[2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]acetate
CID 24680740

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid (CID 2376201) is (2R)-2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid is C[C@@H](SCc1csc(Nc2ccccc2)n1)C(=O)O.
What is the InChIKey of (2R)-2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid?
The InChIKey is JLHNZUNNQDQRHQ-SECBINFHSA-N. The full InChI is InChI=1S/C13H14N2O2S2/c1-9(12(16)17)18-7-11-8-19-13(15-11)14-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,14,15)(H,16,17)/t9-/m1/s1.
What are the key properties of (2R)-2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid?
(2R)-2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid has a molecular weight of 294.40 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 2376201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).