N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C23H25ClN4O4S3 — CID 18807865

About N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 18807865) has the molecular formula C23H25ClN4O4S3 and a molecular weight of 553.13 g/mol. Its IUPAC name is N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• PubChem CID: 18807865
• Molecular Formula: C23H25ClN4O4S3
• Molecular Weight: 553.13 g/mol
• Exact Mass: 552.07
• IUPAC Name: N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• SMILES: COc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3nnc(CCl)s3)C2=O)ccc1OC1CCCCC1
• InChI: InChI=1S/C23H25ClN4O4S3/c1-31-17-11-14(7-8-16(17)32-15-5-3-2-4-6-15)12-18-21(30)28(23(33)34-18)10-9-19(29)25-22-27-26-20(13-24)35-22/h7-8,11-12,15H,2-6,9-10,13H2,1H3,(H,25,27,29)/b18-12-
• InChIKey: WLQIAWFGDWRQGH-PDGQHHTCSA-N
• XLogP: 5.23
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.13
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The IUPAC name of N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 18807865) is N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

What is the SMILES notation for N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The canonical SMILES for N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is COc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3nnc(CCl)s3)C2=O)ccc1OC1CCCCC1.

What is the InChIKey of N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The InChIKey is WLQIAWFGDWRQGH-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H25ClN4O4S3/c1-31-17-11-14(7-8-16(17)32-15-5-3-2-4-6-15)12-18-21(30)28(23(33)34-18)10-9-19(29)25-22-27-26-20(13-24)35-22/h7-8,11-12,15H,2-6,9-10,13H2,1H3,(H,25,27,29)/b18-12-.

What are the key properties of N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 553.13 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(4-cyclohexyloxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 18807865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).