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

C22H23ClN4O3S3 — CID 18807869

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

N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 18807869) has the molecular formula C22H23ClN4O3S3 and a molecular weight of 523.11 g/mol. Its IUPAC name is N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(2-cyclohexyloxyphenyl)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-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• PubChem CID: 18807869
• Molecular Formula: C22H23ClN4O3S3
• Molecular Weight: 523.11 g/mol
• Exact Mass: 522.06
• IUPAC Name: N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• SMILES: O=C(CCN1C(=O)/C(=C/c2ccccc2OC2CCCCC2)SC1=S)Nc1nnc(CCl)s1
• InChI: InChI=1S/C22H23ClN4O3S3/c23-13-19-25-26-21(33-19)24-18(28)10-11-27-20(29)17(32-22(27)31)12-14-6-4-5-9-16(14)30-15-7-2-1-3-8-15/h4-6,9,12,15H,1-3,7-8,10-11,13H2,(H,24,26,28)/b17-12-
• InChIKey: HRUBOTDVUQPGPM-ATVHPVEESA-N
• XLogP: 5.22
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.11
LogP ≤ 5	5.22
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]-3-[(5Z)-5-[(2-cyclohexyloxyphenyl)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-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 18807869) is N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(2-cyclohexyloxyphenyl)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-[(2-cyclohexyloxyphenyl)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-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is O=C(CCN1C(=O)/C(=C/c2ccccc2OC2CCCCC2)SC1=S)Nc1nnc(CCl)s1.

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

The InChIKey is HRUBOTDVUQPGPM-ATVHPVEESA-N. The full InChI is InChI=1S/C22H23ClN4O3S3/c23-13-19-25-26-21(33-19)24-18(28)10-11-27-20(29)17(32-22(27)31)12-14-6-4-5-9-16(14)30-15-7-2-1-3-8-15/h4-6,9,12,15H,1-3,7-8,10-11,13H2,(H,24,26,28)/b17-12-.

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

N-[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 523.11 g/mol, XLogP of 5.22, 8 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]-3-[(5Z)-5-[(2-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 18807869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).