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]benzamide

C25H20N4O4S2 — CID 121395638

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]benzamide
SMILESCC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccc(NC(=O)c5ccccc5)cc4[nH]3)o2)C1=O
InChIInChI=1S/C25H20N4O4S2/c1-14(2)29-23(31)20(34-25(29)32)13-17-9-11-21(33-17)35-24-27-18-10-8-16(12-19(18)28-24)26-22(30)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,26,30)(H,27,28)/b20-13-
InChIKeyJSFLTEPNNAIZQO-MOSHPQCFSA-N
MW504.59 g/mol
LogP6.00
Rot. Bonds6

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]benzamide

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]benzamide (PubChem CID 121395638) has the molecular formula C25H20N4O4S2 and a molecular weight of 504.59 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]benzamide.

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]benzamide
PubChem CID121395638
Molecular FormulaC25H20N4O4S2
Molecular Weight504.59 g/mol
Exact Mass504.09
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]benzamide
SMILESCC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccc(NC(=O)c5ccccc5)cc4[nH]3)o2)C1=O
InChIInChI=1S/C25H20N4O4S2/c1-14(2)29-23(31)20(34-25(29)32)13-17-9-11-21(33-17)35-24-27-18-10-8-16(12-19(18)28-24)26-22(30)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,26,30)(H,27,28)/b20-13-
InChIKeyJSFLTEPNNAIZQO-MOSHPQCFSA-N
XLogP6.00
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 56.00
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]benzamide?
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]benzamide (CID 121395638) 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]benzamide.
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]benzamide?
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]benzamide is CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccc(NC(=O)c5ccccc5)cc4[nH]3)o2)C1=O.
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]benzamide?
The InChIKey is JSFLTEPNNAIZQO-MOSHPQCFSA-N. The full InChI is InChI=1S/C25H20N4O4S2/c1-14(2)29-23(31)20(34-25(29)32)13-17-9-11-21(33-17)35-24-27-18-10-8-16(12-19(18)28-24)26-22(30)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,26,30)(H,27,28)/b20-13-.
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]benzamide?
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]benzamide has a molecular weight of 504.59 g/mol, XLogP of 6.00, 6 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]benzamide is sourced from PubChem (CID 121395638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).