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

C12H11FN4O3S2 — CID 7587032

IUPAC(2S)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
SMILESC[C@H](Sc1nnc(NC(=O)Nc2ccc(F)cc2)s1)C(=O)O
InChIInChI=1S/C12H11FN4O3S2/c1-6(9(18)19)21-12-17-16-11(22-12)15-10(20)14-8-4-2-7(13)3-5-8/h2-6H,1H3,(H,18,19)(H2,14,15,16,20)/t6-/m0/s1
InChIKeyYEEGBMBCHPOMQU-LURJTMIESA-N
MW342.38 g/mol
LogP2.89
Rot. Bonds5

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

(2S)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 7587032) has the molecular formula C12H11FN4O3S2 and a molecular weight of 342.38 g/mol. Its IUPAC name is (2S)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID7587032
Molecular FormulaC12H11FN4O3S2
Molecular Weight342.38 g/mol
Exact Mass342.03
IUPAC Name(2S)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
SMILESC[C@H](Sc1nnc(NC(=O)Nc2ccc(F)cc2)s1)C(=O)O
InChIInChI=1S/C12H11FN4O3S2/c1-6(9(18)19)21-12-17-16-11(22-12)15-10(20)14-8-4-2-7(13)3-5-8/h2-6H,1H3,(H,18,19)(H2,14,15,16,20)/t6-/m0/s1
InChIKeyYEEGBMBCHPOMQU-LURJTMIESA-N
XLogP2.89
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.89
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'}

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Related Compounds

(2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 7586966
ethyl (2R)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 7385241
(2R)-2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 7587542
(2S)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 8674662
N-(4-acetamidophenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16823373
1-(4-fluorophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7385218
1-(3,4-dimethoxyphenyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7587717
N,N-diethyl-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385234
(2S)-1-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 41279333
N-(3,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 26843566
(2R)-1-(4-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 9221361
1-[5-[(2S)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)urea
CID 7587721

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of (2S)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (CID 7587032) is (2S)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is C[C@H](Sc1nnc(NC(=O)Nc2ccc(F)cc2)s1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is YEEGBMBCHPOMQU-LURJTMIESA-N. The full InChI is InChI=1S/C12H11FN4O3S2/c1-6(9(18)19)21-12-17-16-11(22-12)15-10(20)14-8-4-2-7(13)3-5-8/h2-6H,1H3,(H,18,19)(H2,14,15,16,20)/t6-/m0/s1.
What are the key properties of (2S)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
(2S)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 342.38 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 7587032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).