[N'-[(2S)-2-hydroxy-2-phenylacetyl]carbamimidoyl] 3-[[5-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]propanimidothioate

C23H24N6O4S3 — CID 118371221

IUPAC[N'-[(2S)-2-hydroxy-2-phenylacetyl]carbamimidoyl] 3-[[5-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]propanimidothioate
SMILES[H]/N=C(/CCSCc1nnc(NC(=O)[C@@H](O)c2ccccc2)s1)S/C(N)=N/C(=O)[C@@H](O)c1ccccc1
InChIInChI=1S/C23H24N6O4S3/c24-16(35-22(25)26-20(32)18(30)14-7-3-1-4-8-14)11-12-34-13-17-28-29-23(36-17)27-21(33)19(31)15-9-5-2-6-10-15/h1-10,18-19,24,30-31H,11-13H2,(H2,25,26,32)(H,27,29,33)/b24-16-/t18-,19-/m0/s1
InChIKeyHJCPNKFCFLVANU-QKYNOIMASA-N
MW544.68 g/mol
LogP3.12
Rot. Bonds10

About [N'-[(2S)-2-hydroxy-2-phenylacetyl]carbamimidoyl] 3-[[5-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]propanimidothioate

[N'-[(2S)-2-hydroxy-2-phenylacetyl]carbamimidoyl] 3-[[5-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]propanimidothioate (PubChem CID 118371221) has the molecular formula C23H24N6O4S3 and a molecular weight of 544.68 g/mol. Its IUPAC name is [N'-[(2S)-2-hydroxy-2-phenylacetyl]carbamimidoyl] 3-[[5-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]propanimidothioate.

Molecular Properties

Compound Name[N'-[(2S)-2-hydroxy-2-phenylacetyl]carbamimidoyl] 3-[[5-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]propanimidothioate
PubChem CID118371221
Molecular FormulaC23H24N6O4S3
Molecular Weight544.68 g/mol
Exact Mass544.10
IUPAC Name[N'-[(2S)-2-hydroxy-2-phenylacetyl]carbamimidoyl] 3-[[5-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]propanimidothioate
SMILES[H]/N=C(/CCSCc1nnc(NC(=O)[C@@H](O)c2ccccc2)s1)S/C(N)=N/C(=O)[C@@H](O)c1ccccc1
InChIInChI=1S/C23H24N6O4S3/c24-16(35-22(25)26-20(32)18(30)14-7-3-1-4-8-14)11-12-34-13-17-28-29-23(36-17)27-21(33)19(31)15-9-5-2-6-10-15/h1-10,18-19,24,30-31H,11-13H2,(H2,25,26,32)(H,27,29,33)/b24-16-/t18-,19-/m0/s1
InChIKeyHJCPNKFCFLVANU-QKYNOIMASA-N
XLogP3.12
TPSA174.64 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 53.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [N'-[(2S)-2-hydroxy-2-phenylacetyl]carbamimidoyl] 3-[[5-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]propanimidothioate 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

methyl 3-[[5-[2-[3-imino-3-[N-(3-methoxy-3-oxo-2-phenylpropanoyl)carbamimidoyl]sulfanylpropyl]sulfanylethyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxo-2-phenylpropanoate
CID 144641107
[N'-(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)carbamimidoyl] 3-[2-[5-[(5-bromo-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]propanimidothioate
CID 145164832
[N'-[2-(1-methylindol-3-yl)acetyl]carbamimidoyl] 5-[5-[[2-(1-methylindol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanimidothioate
CID 123408611
2-amino-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 119264571
2-hydroxy-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-3-ylacetamide
CID 146626394
(2R)-2-hydroxy-N-[5-[(1S,3S)-3-[5-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 90186082
2-hydroxy-N-[5-[3-[5-[(2-hydroxy-2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 123387917
(2S)-2-chloro-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 28732755
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-2-ethylhexanamide
CID 17320498
(2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide;sulfane
CID 74982605
[(1S)-2-[[5-[2-[2-[5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;sulfane
CID 74982438
3-acetamido-N-[5-[2-[2-[5-[(3-acetamido-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide
CID 74982520

Frequently Asked Questions

What is the IUPAC name of [N'-[(2S)-2-hydroxy-2-phenylacetyl]carbamimidoyl] 3-[[5-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]propanimidothioate?
The IUPAC name of [N'-[(2S)-2-hydroxy-2-phenylacetyl]carbamimidoyl] 3-[[5-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]propanimidothioate (CID 118371221) is [N'-[(2S)-2-hydroxy-2-phenylacetyl]carbamimidoyl] 3-[[5-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]propanimidothioate.
What is the SMILES notation for [N'-[(2S)-2-hydroxy-2-phenylacetyl]carbamimidoyl] 3-[[5-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]propanimidothioate?
The canonical SMILES for [N'-[(2S)-2-hydroxy-2-phenylacetyl]carbamimidoyl] 3-[[5-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]propanimidothioate is [H]/N=C(/CCSCc1nnc(NC(=O)[C@@H](O)c2ccccc2)s1)S/C(N)=N/C(=O)[C@@H](O)c1ccccc1.
What is the InChIKey of [N'-[(2S)-2-hydroxy-2-phenylacetyl]carbamimidoyl] 3-[[5-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]propanimidothioate?
The InChIKey is HJCPNKFCFLVANU-QKYNOIMASA-N. The full InChI is InChI=1S/C23H24N6O4S3/c24-16(35-22(25)26-20(32)18(30)14-7-3-1-4-8-14)11-12-34-13-17-28-29-23(36-17)27-21(33)19(31)15-9-5-2-6-10-15/h1-10,18-19,24,30-31H,11-13H2,(H2,25,26,32)(H,27,29,33)/b24-16-/t18-,19-/m0/s1.
What are the key properties of [N'-[(2S)-2-hydroxy-2-phenylacetyl]carbamimidoyl] 3-[[5-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]propanimidothioate?
[N'-[(2S)-2-hydroxy-2-phenylacetyl]carbamimidoyl] 3-[[5-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]propanimidothioate has a molecular weight of 544.68 g/mol, XLogP of 3.12, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[(2S)-2-hydroxy-2-phenylacetyl]carbamimidoyl] 3-[[5-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]methylsulfanyl]propanimidothioate is sourced from PubChem (CID 118371221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).