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

C29H27N5O4S4 — CID 18807905

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

N-[5-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 18807905) has the molecular formula C29H27N5O4S4 and a molecular weight of 637.83 g/mol. Its IUPAC name is N-[5-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[5-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• PubChem CID: 18807905
• Molecular Formula: C29H27N5O4S4
• Molecular Weight: 637.83 g/mol
• Exact Mass: 637.09
• IUPAC Name: N-[5-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• SMILES: O=C(CCN1C(=O)/C(=C/c2ccc(OC3CCCCC3)cc2)SC1=S)Nc1nnc(CSc2nc3ccccc3o2)s1
• InChI: InChI=1S/C29H27N5O4S4/c35-24(31-27-33-32-25(42-27)17-40-28-30-21-8-4-5-9-22(21)38-28)14-15-34-26(36)23(41-29(34)39)16-18-10-12-20(13-11-18)37-19-6-2-1-3-7-19/h4-5,8-13,16,19H,1-3,6-7,14-15,17H2,(H,31,33,35)/b23-16-
• InChIKey: DYFHXYBSGKGZFN-KQWNVCNZSA-N
• XLogP: 6.91
• TPSA: 110.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.83
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The IUPAC name of N-[5-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 18807905) is N-[5-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

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

The canonical SMILES for N-[5-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is O=C(CCN1C(=O)/C(=C/c2ccc(OC3CCCCC3)cc2)SC1=S)Nc1nnc(CSc2nc3ccccc3o2)s1.

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

The InChIKey is DYFHXYBSGKGZFN-KQWNVCNZSA-N. The full InChI is InChI=1S/C29H27N5O4S4/c35-24(31-27-33-32-25(42-27)17-40-28-30-21-8-4-5-9-22(21)38-28)14-15-34-26(36)23(41-29(34)39)16-18-10-12-20(13-11-18)37-19-6-2-1-3-7-19/h4-5,8-13,16,19H,1-3,6-7,14-15,17H2,(H,31,33,35)/b23-16-.

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

N-[5-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 637.83 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-3-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 18807905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).