(2R)-2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

C12H10ClN4O3S2- — CID 7587542

IUPAC(2R)-2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESC[C@@H](Sc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1)C(=O)[O-]
InChIInChI=1S/C12H11ClN4O3S2/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)/p-1/t6-/m1/s1
InChIKeyPGNIXFGDUXOAPE-ZCFIWIBFSA-M
MW357.82 g/mol
LogP2.07
Rot. Bonds5

About (2R)-2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

(2R)-2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (PubChem CID 7587542) has the molecular formula C12H10ClN4O3S2- and a molecular weight of 357.82 g/mol. Its IUPAC name is (2R)-2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Name(2R)-2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
PubChem CID7587542
Molecular FormulaC12H10ClN4O3S2-
Molecular Weight357.82 g/mol
Exact Mass356.99
IUPAC Name(2R)-2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESC[C@@H](Sc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1)C(=O)[O-]
InChIInChI=1S/C12H11ClN4O3S2/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)/p-1/t6-/m1/s1
InChIKeyPGNIXFGDUXOAPE-ZCFIWIBFSA-M
XLogP2.07
TPSA107.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(2S)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 7587032
(2R)-2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 7586966
1-(4-chlorophenyl)-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 7587491
methyl 2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7587522
N-(4-chlorophenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 3879773
(2S)-N-(4-chlorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7820552
(2R)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7754380
(2S)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7754379
(2R)-N-(4-chlorophenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7692366
1-(4-chlorophenyl)-3-[5-(1,3-dioxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 7587568
1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 881128
1-(3,4-dimethoxyphenyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7587717

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of (2R)-2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (CID 7587542) is (2R)-2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for (2R)-2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for (2R)-2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is C[C@@H](Sc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1)C(=O)[O-].
What is the InChIKey of (2R)-2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is PGNIXFGDUXOAPE-ZCFIWIBFSA-M. The full InChI is InChI=1S/C12H11ClN4O3S2/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)/p-1/t6-/m1/s1.
What are the key properties of (2R)-2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
(2R)-2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 357.82 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 7587542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).