N-ethyl-6-[5-[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide

C26H40N4O6S4 — CID 4756595

IUPACN-ethyl-6-[5-[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide
SMILESCCN(CCO)C(=O)CCCCCN1C(=O)C(=C2SC(=S)N(CCCCCC(=O)N(CC)CCO)C2=O)SC1=S
InChIInChI=1S/C26H40N4O6S4/c1-3-27(15-17-31)19(33)11-7-5-9-13-29-23(35)21(39-25(29)37)22-24(36)30(26(38)40-22)14-10-6-8-12-20(34)28(4-2)16-18-32/h31-32H,3-18H2,1-2H3
InChIKeyVDHFYUCUCAVAME-UHFFFAOYSA-N
MW632.90 g/mol
LogP2.72
Rot. Bonds18

About N-ethyl-6-[5-[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide

N-ethyl-6-[5-[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide (PubChem CID 4756595) has the molecular formula C26H40N4O6S4 and a molecular weight of 632.90 g/mol. Its IUPAC name is N-ethyl-6-[5-[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide.

Molecular Properties

Compound NameN-ethyl-6-[5-[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide
PubChem CID4756595
Molecular FormulaC26H40N4O6S4
Molecular Weight632.90 g/mol
Exact Mass632.18
IUPAC NameN-ethyl-6-[5-[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide
SMILESCCN(CCO)C(=O)CCCCCN1C(=O)C(=C2SC(=S)N(CCCCCC(=O)N(CC)CCO)C2=O)SC1=S
InChIInChI=1S/C26H40N4O6S4/c1-3-27(15-17-31)19(33)11-7-5-9-13-29-23(35)21(39-25(29)37)22-24(36)30(26(38)40-22)14-10-6-8-12-20(34)28(4-2)16-18-32/h31-32H,3-18H2,1-2H3
InChIKeyVDHFYUCUCAVAME-UHFFFAOYSA-N
XLogP2.72
TPSA121.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.90
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-[5-[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide?
The IUPAC name of N-ethyl-6-[5-[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide (CID 4756595) is N-ethyl-6-[5-[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide.
What is the SMILES notation for N-ethyl-6-[5-[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide?
The canonical SMILES for N-ethyl-6-[5-[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide is CCN(CCO)C(=O)CCCCCN1C(=O)C(=C2SC(=S)N(CCCCCC(=O)N(CC)CCO)C2=O)SC1=S.
What is the InChIKey of N-ethyl-6-[5-[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide?
The InChIKey is VDHFYUCUCAVAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O6S4/c1-3-27(15-17-31)19(33)11-7-5-9-13-29-23(35)21(39-25(29)37)22-24(36)30(26(38)40-22)14-10-6-8-12-20(34)28(4-2)16-18-32/h31-32H,3-18H2,1-2H3.
What are the key properties of N-ethyl-6-[5-[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide?
N-ethyl-6-[5-[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide has a molecular weight of 632.90 g/mol, XLogP of 2.72, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-[5-[3-[6-[ethyl(2-hydroxyethyl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)hexanamide is sourced from PubChem (CID 4756595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).