2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide

C19H16BrCl2N5O3S2 — CID 19204448

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide (PubChem CID 19204448) has the molecular formula C19H16BrCl2N5O3S2 and a molecular weight of 577.31 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
• PubChem CID: 19204448
• Molecular Formula: C19H16BrCl2N5O3S2
• Molecular Weight: 577.31 g/mol
• Exact Mass: 574.93
• IUPAC Name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
• SMILES: COc1cc(C=NNC(=O)CSc2nnc(N)s2)cc(Br)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C19H16BrCl2N5O3S2/c1-29-15-5-10(7-24-25-16(28)9-31-19-27-26-18(23)32-19)4-13(20)17(15)30-8-11-2-3-12(21)6-14(11)22/h2-7H,8-9H2,1H3,(H2,23,26)(H,25,28)
• InChIKey: SPWZJMQTEBXCPO-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 111.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.31
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide?

The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide (CID 19204448) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide?

The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide is COc1cc(C=NNC(=O)CSc2nnc(N)s2)cc(Br)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide?

The InChIKey is SPWZJMQTEBXCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrCl2N5O3S2/c1-29-15-5-10(7-24-25-16(28)9-31-19-27-26-18(23)32-19)4-13(20)17(15)30-8-11-2-3-12(21)6-14(11)22/h2-7H,8-9H2,1H3,(H2,23,26)(H,25,28).

What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide?

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide has a molecular weight of 577.31 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 19204448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).