N-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]acetamide

C20H18N4O4S2 — CID 121395553

IUPACN-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]acetamide
SMILESCC(=O)Nc1ccc2nc(Sc3ccc(/C=C4\SC(=O)N(C(C)C)C4=O)o3)[nH]c2c1
InChIInChI=1S/C20H18N4O4S2/c1-10(2)24-18(26)16(29-20(24)27)9-13-5-7-17(28-13)30-19-22-14-6-4-12(21-11(3)25)8-15(14)23-19/h4-10H,1-3H3,(H,21,25)(H,22,23)/b16-9-
InChIKeyDXOZFPYRVKWMHU-SXGWCWSVSA-N
MW442.52 g/mol
LogP4.71
Rot. Bonds5

About N-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]acetamide

N-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]acetamide (PubChem CID 121395553) has the molecular formula C20H18N4O4S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]acetamide
PubChem CID121395553
Molecular FormulaC20H18N4O4S2
Molecular Weight442.52 g/mol
Exact Mass442.08
IUPAC NameN-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]acetamide
SMILESCC(=O)Nc1ccc2nc(Sc3ccc(/C=C4\SC(=O)N(C(C)C)C4=O)o3)[nH]c2c1
InChIInChI=1S/C20H18N4O4S2/c1-10(2)24-18(26)16(29-20(24)27)9-13-5-7-17(28-13)30-19-22-14-6-4-12(21-11(3)25)8-15(14)23-19/h4-10H,1-3H3,(H,21,25)(H,22,23)/b16-9-
InChIKeyDXOZFPYRVKWMHU-SXGWCWSVSA-N
XLogP4.71
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 N-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]acetamide?
The IUPAC name of N-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]acetamide (CID 121395553) is N-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]acetamide.
What is the SMILES notation for N-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]acetamide?
The canonical SMILES for N-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]acetamide is CC(=O)Nc1ccc2nc(Sc3ccc(/C=C4\SC(=O)N(C(C)C)C4=O)o3)[nH]c2c1.
What is the InChIKey of N-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]acetamide?
The InChIKey is DXOZFPYRVKWMHU-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H18N4O4S2/c1-10(2)24-18(26)16(29-20(24)27)9-13-5-7-17(28-13)30-19-22-14-6-4-12(21-11(3)25)8-15(14)23-19/h4-10H,1-3H3,(H,21,25)(H,22,23)/b16-9-.
What are the key properties of N-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]acetamide?
N-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]acetamide has a molecular weight of 442.52 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]acetamide is sourced from PubChem (CID 121395553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).