(2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-[(2R)-1-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C24H22N6O6S3 — CID 98155518

About (2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-[(2R)-1-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-[(2R)-1-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 98155518) has the molecular formula C24H22N6O6S3 and a molecular weight of 586.68 g/mol. Its IUPAC name is (2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-[(2R)-1-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-[(2R)-1-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 98155518
• Molecular Formula: C24H22N6O6S3
• Molecular Weight: 586.68 g/mol
• Exact Mass: 586.08
• IUPAC Name: (2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-[(2R)-1-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• SMILES: C[C@H](Sc1nnc(S[C@H](C)C(=O)N/N=C\c2ccc3c(c2)OCO3)s1)C(=O)N/N=C\c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H22N6O6S3/c1-13(21(31)27-25-9-15-3-5-17-19(7-15)35-11-33-17)37-23-29-30-24(39-23)38-14(2)22(32)28-26-10-16-4-6-18-20(8-16)36-12-34-18/h3-10,13-14H,11-12H2,1-2H3,(H,27,31)(H,28,32)/b25-9-,26-10-/t13-,14+
• InChIKey: JQCIKJJLHFINRL-CVIYWDKYSA-N
• XLogP: 3.26
• TPSA: 145.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.68
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-[(2R)-1-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The IUPAC name of (2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-[(2R)-1-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 98155518) is (2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-[(2R)-1-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

What is the SMILES notation for (2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-[(2R)-1-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The canonical SMILES for (2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-[(2R)-1-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(S[C@H](C)C(=O)N/N=C\c2ccc3c(c2)OCO3)s1)C(=O)N/N=C\c1ccc2c(c1)OCO2.

What is the InChIKey of (2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-[(2R)-1-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The InChIKey is JQCIKJJLHFINRL-CVIYWDKYSA-N. The full InChI is InChI=1S/C24H22N6O6S3/c1-13(21(31)27-25-9-15-3-5-17-19(7-15)35-11-33-17)37-23-29-30-24(39-23)38-14(2)22(32)28-26-10-16-4-6-18-20(8-16)36-12-34-18/h3-10,13-14H,11-12H2,1-2H3,(H,27,31)(H,28,32)/b25-9-,26-10-/t13-,14+.

What are the key properties of (2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-[(2R)-1-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

(2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-[(2R)-1-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 586.68 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[[5-[(2R)-1-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 98155518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).