(2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid

C13H14N4O3S2 — CID 7586966

IUPAC(2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
SMILESCc1ccc(NC(=O)Nc2nnc(S[C@H](C)C(=O)O)s2)cc1
InChIInChI=1S/C13H14N4O3S2/c1-7-3-5-9(6-4-7)14-11(20)15-12-16-17-13(22-12)21-8(2)10(18)19/h3-6,8H,1-2H3,(H,18,19)(H2,14,15,16,20)/t8-/m1/s1
InChIKeyHTAMSMBNGYQZDC-MRVPVSSYSA-N
MW338.41 g/mol
LogP3.06
Rot. Bonds5

About (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid

(2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 7586966) has the molecular formula C13H14N4O3S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID7586966
Molecular FormulaC13H14N4O3S2
Molecular Weight338.41 g/mol
Exact Mass338.05
IUPAC Name(2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
SMILESCc1ccc(NC(=O)Nc2nnc(S[C@H](C)C(=O)O)s2)cc1
InChIInChI=1S/C13H14N4O3S2/c1-7-3-5-9(6-4-7)14-11(20)15-12-16-17-13(22-12)21-8(2)10(18)19/h3-6,8H,1-2H3,(H,18,19)(H2,14,15,16,20)/t8-/m1/s1
InChIKeyHTAMSMBNGYQZDC-MRVPVSSYSA-N
XLogP3.06
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 7587032
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 2106088
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 4603468
(2R)-2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 7587542
ethyl (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 8670194
1-(4-methylphenyl)-3-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7385186
(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 8674591
(2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7965327
(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7965329
1-(3,4-dimethoxyphenyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7587717
(2S)-2-[[5-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 7483571
2-bromo-N-[5-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4985892

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (CID 7586966) is (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is Cc1ccc(NC(=O)Nc2nnc(S[C@H](C)C(=O)O)s2)cc1.
What is the InChIKey of (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is HTAMSMBNGYQZDC-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H14N4O3S2/c1-7-3-5-9(6-4-7)14-11(20)15-12-16-17-13(22-12)21-8(2)10(18)19/h3-6,8H,1-2H3,(H,18,19)(H2,14,15,16,20)/t8-/m1/s1.
What are the key properties of (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
(2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 338.41 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 7586966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).