(2S)-2-[[5-[(R)-carboxy(phenyl)methyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetic acid

C18H14N2O4S3 — CID 27153276

IUPAC(2S)-2-[[5-[(R)-carboxy(phenyl)methyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetic acid
SMILESO=C(O)[C@@H](Sc1nnc(S[C@@H](C(=O)O)c2ccccc2)s1)c1ccccc1
InChIInChI=1S/C18H14N2O4S3/c21-15(22)13(11-7-3-1-4-8-11)25-17-19-20-18(27-17)26-14(16(23)24)12-9-5-2-6-10-12/h1-10,13-14H,(H,21,22)(H,23,24)/t13-,14+
InChIKeyPNNFTBXFFZGNKP-OKILXGFUSA-N
MW418.52 g/mol
LogP4.37
Rot. Bonds8

About (2S)-2-[[5-[(R)-carboxy(phenyl)methyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetic acid

(2S)-2-[[5-[(R)-carboxy(phenyl)methyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetic acid (PubChem CID 27153276) has the molecular formula C18H14N2O4S3 and a molecular weight of 418.52 g/mol. Its IUPAC name is (2S)-2-[[5-[(R)-carboxy(phenyl)methyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[(R)-carboxy(phenyl)methyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetic acid
PubChem CID27153276
Molecular FormulaC18H14N2O4S3
Molecular Weight418.52 g/mol
Exact Mass418.01
IUPAC Name(2S)-2-[[5-[(R)-carboxy(phenyl)methyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetic acid
SMILESO=C(O)[C@@H](Sc1nnc(S[C@@H](C(=O)O)c2ccccc2)s1)c1ccccc1
InChIInChI=1S/C18H14N2O4S3/c21-15(22)13(11-7-3-1-4-8-11)25-17-19-20-18(27-17)26-14(16(23)24)12-9-5-2-6-10-12/h1-10,13-14H,(H,21,22)(H,23,24)/t13-,14+
InChIKeyPNNFTBXFFZGNKP-OKILXGFUSA-N
XLogP4.37
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[5-[(R)-carboxy(phenyl)methyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetic acid with MolForge

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Related Compounds

(2S)-2-[[5-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 27765782
2,5-bis(benzhydrylsulfanyl)-1,3,4-thiadiazole
CID 4020982
ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetate
CID 103599961
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N,2-diphenylacetamide
CID 24557252
2-phenyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16601397
(2S)-N-(ethylcarbamoyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetamide
CID 7898093
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7698603
(2R)-N-(methylcarbamoyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetamide
CID 7474505
2-phenyl-2-pyridin-2-ylsulfanylacetic acid
CID 18073234
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 7698608
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 17444785
N,N-dimethyl-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 51236974

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(R)-carboxy(phenyl)methyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[5-[(R)-carboxy(phenyl)methyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetic acid (CID 27153276) is (2S)-2-[[5-[(R)-carboxy(phenyl)methyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[5-[(R)-carboxy(phenyl)methyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[5-[(R)-carboxy(phenyl)methyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetic acid is O=C(O)[C@@H](Sc1nnc(S[C@@H](C(=O)O)c2ccccc2)s1)c1ccccc1.
What is the InChIKey of (2S)-2-[[5-[(R)-carboxy(phenyl)methyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetic acid?
The InChIKey is PNNFTBXFFZGNKP-OKILXGFUSA-N. The full InChI is InChI=1S/C18H14N2O4S3/c21-15(22)13(11-7-3-1-4-8-11)25-17-19-20-18(27-17)26-14(16(23)24)12-9-5-2-6-10-12/h1-10,13-14H,(H,21,22)(H,23,24)/t13-,14+.
What are the key properties of (2S)-2-[[5-[(R)-carboxy(phenyl)methyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetic acid?
(2S)-2-[[5-[(R)-carboxy(phenyl)methyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetic acid has a molecular weight of 418.52 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[(R)-carboxy(phenyl)methyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetic acid is sourced from PubChem (CID 27153276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).