2-cyclohexa-1,5-dien-1-yl-5-[[(1S)-1-(2-phenyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3,4-thiadiazole

C25H23N5O2S3 — CID 166716529

About 2-cyclohexa-1,5-dien-1-yl-5-[[(1S)-1-(2-phenyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3,4-thiadiazole

2-cyclohexa-1,5-dien-1-yl-5-[[(1S)-1-(2-phenyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3,4-thiadiazole (PubChem CID 166716529) has the molecular formula C25H23N5O2S3 and a molecular weight of 521.69 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-5-[[(1S)-1-(2-phenyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-cyclohexa-1,5-dien-1-yl-5-[[(1S)-1-(2-phenyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3,4-thiadiazole
• PubChem CID: 166716529
• Molecular Formula: C25H23N5O2S3
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.10
• IUPAC Name: 2-cyclohexa-1,5-dien-1-yl-5-[[(1S)-1-(2-phenyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3,4-thiadiazole
• SMILES: O=S(O)Nc1ccc(C[C@H](Nc2nnc(C3=CCCC=C3)s2)c2csc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C25H23N5O2S3/c31-35(32)30-20-13-11-17(12-14-20)15-21(22-16-33-23(26-22)18-7-3-1-4-8-18)27-25-29-28-24(34-25)19-9-5-2-6-10-19/h1,3-5,7-14,16,21,30H,2,6,15H2,(H,27,29)(H,31,32)/t21-/m0/s1
• InChIKey: TWSUYGHEXIGLDO-NRFANRHFSA-N
• XLogP: 6.34
• TPSA: 100.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-5-[[(1S)-1-(2-phenyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3,4-thiadiazole?

The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-5-[[(1S)-1-(2-phenyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3,4-thiadiazole (CID 166716529) is 2-cyclohexa-1,5-dien-1-yl-5-[[(1S)-1-(2-phenyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3,4-thiadiazole.

What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-5-[[(1S)-1-(2-phenyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3,4-thiadiazole?

The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-5-[[(1S)-1-(2-phenyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3,4-thiadiazole is O=S(O)Nc1ccc(C[C@H](Nc2nnc(C3=CCCC=C3)s2)c2csc(-c3ccccc3)n2)cc1.

What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-5-[[(1S)-1-(2-phenyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3,4-thiadiazole?

The InChIKey is TWSUYGHEXIGLDO-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23N5O2S3/c31-35(32)30-20-13-11-17(12-14-20)15-21(22-16-33-23(26-22)18-7-3-1-4-8-18)27-25-29-28-24(34-25)19-9-5-2-6-10-19/h1,3-5,7-14,16,21,30H,2,6,15H2,(H,27,29)(H,31,32)/t21-/m0/s1.

What are the key properties of 2-cyclohexa-1,5-dien-1-yl-5-[[(1S)-1-(2-phenyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3,4-thiadiazole?

2-cyclohexa-1,5-dien-1-yl-5-[[(1S)-1-(2-phenyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3,4-thiadiazole has a molecular weight of 521.69 g/mol, XLogP of 6.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexa-1,5-dien-1-yl-5-[[(1S)-1-(2-phenyl-1,3-thiazol-4-yl)-2-[4-(sulfinoamino)phenyl]ethyl]amino]-1,3,4-thiadiazole is sourced from PubChem (CID 166716529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).