2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide

C27H32N4O6S2 — CID 121406170

IUPAC2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide
SMILESCCCOCCOCCNC(=O)Cn1c(Sc2ccc(/C=C3\SC(=O)N(C(C)C)C3=O)o2)nc2ccccc21
InChIInChI=1S/C27H32N4O6S2/c1-4-12-35-14-15-36-13-11-28-23(32)17-30-21-8-6-5-7-20(21)29-26(30)39-24-10-9-19(37-24)16-22-25(33)31(18(2)3)27(34)38-22/h5-10,16,18H,4,11-15,17H2,1-3H3,(H,28,32)/b22-16-
InChIKeyXCWCRNYEAPDQNQ-JWGURIENSA-N
MW572.71 g/mol
LogP4.78
Rot. Bonds14

About 2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide

2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide (PubChem CID 121406170) has the molecular formula C27H32N4O6S2 and a molecular weight of 572.71 g/mol. Its IUPAC name is 2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide
PubChem CID121406170
Molecular FormulaC27H32N4O6S2
Molecular Weight572.71 g/mol
Exact Mass572.18
IUPAC Name2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide
SMILESCCCOCCOCCNC(=O)Cn1c(Sc2ccc(/C=C3\SC(=O)N(C(C)C)C3=O)o2)nc2ccccc21
InChIInChI=1S/C27H32N4O6S2/c1-4-12-35-14-15-36-13-11-28-23(32)17-30-21-8-6-5-7-20(21)29-26(30)39-24-10-9-19(37-24)16-22-25(33)31(18(2)3)27(34)38-22/h5-10,16,18H,4,11-15,17H2,1-3H3,(H,28,32)/b22-16-
InChIKeyXCWCRNYEAPDQNQ-JWGURIENSA-N
XLogP4.78
TPSA115.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide?
The IUPAC name of 2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide (CID 121406170) is 2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide.
What is the SMILES notation for 2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide?
The canonical SMILES for 2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide is CCCOCCOCCNC(=O)Cn1c(Sc2ccc(/C=C3\SC(=O)N(C(C)C)C3=O)o2)nc2ccccc21.
What is the InChIKey of 2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide?
The InChIKey is XCWCRNYEAPDQNQ-JWGURIENSA-N. The full InChI is InChI=1S/C27H32N4O6S2/c1-4-12-35-14-15-36-13-11-28-23(32)17-30-21-8-6-5-7-20(21)29-26(30)39-24-10-9-19(37-24)16-22-25(33)31(18(2)3)27(34)38-22/h5-10,16,18H,4,11-15,17H2,1-3H3,(H,28,32)/b22-16-.
What are the key properties of 2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide?
2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide has a molecular weight of 572.71 g/mol, XLogP of 4.78, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide is sourced from PubChem (CID 121406170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).