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

C21H21ClN4O3S3 — CID 18807868

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

N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-2-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 18807868) has the molecular formula C21H21ClN4O3S3 and a molecular weight of 509.08 g/mol. Its IUPAC name is N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-2-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-2-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 18807868
• Molecular Formula: C21H21ClN4O3S3
• Molecular Weight: 509.08 g/mol
• Exact Mass: 508.05
• IUPAC Name: N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-2-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)/C(=C/c2ccccc2OC2CCCCC2)SC1=S)Nc1nnc(CCl)s1
• InChI: InChI=1S/C21H21ClN4O3S3/c22-11-18-24-25-20(32-18)23-17(27)12-26-19(28)16(31-21(26)30)10-13-6-4-5-9-15(13)29-14-7-2-1-3-8-14/h4-6,9-10,14H,1-3,7-8,11-12H2,(H,23,25,27)/b16-10-
• InChIKey: XEOHHIMJZUCOFB-YBEGLDIGSA-N
• XLogP: 4.83
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.08
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-2-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-2-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 18807868) is N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-2-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

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

The canonical SMILES for N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-2-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)/C(=C/c2ccccc2OC2CCCCC2)SC1=S)Nc1nnc(CCl)s1.

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

The InChIKey is XEOHHIMJZUCOFB-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H21ClN4O3S3/c22-11-18-24-25-20(32-18)23-17(27)12-26-19(28)16(31-21(26)30)10-13-6-4-5-9-15(13)29-14-7-2-1-3-8-14/h4-6,9-10,14H,1-3,7-8,11-12H2,(H,23,25,27)/b16-10-.

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

N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-2-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 509.08 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-2-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 18807868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).