5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]pentanamide

C28H30N6O5S3 — CID 155520257

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]pentanamide
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
InChIInChI=1S/C28H30N6O5S3/c35-22(9-4-3-8-20-24-19(15-40-20)30-26(37)33-24)29-12-5-13-34-25(36)21(41-28(34)38)14-16-10-11-23(39-16)42-27-31-17-6-1-2-7-18(17)32-27/h1-2,6-7,10-11,14,19-20,24H,3-5,8-9,12-13,15H2,(H,29,35)(H,31,32)(H2,30,33,37)/b21-14-/t19-,20-,24-/m0/s1
InChIKeyYHEZJDRNSJAKFT-WIQGMPOSSA-N
MW626.79 g/mol
LogP4.58
Rot. Bonds12

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]pentanamide (PubChem CID 155520257) has the molecular formula C28H30N6O5S3 and a molecular weight of 626.79 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]pentanamide.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]pentanamide
PubChem CID155520257
Molecular FormulaC28H30N6O5S3
Molecular Weight626.79 g/mol
Exact Mass626.14
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]pentanamide
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
InChIInChI=1S/C28H30N6O5S3/c35-22(9-4-3-8-20-24-19(15-40-20)30-26(37)33-24)29-12-5-13-34-25(36)21(41-28(34)38)14-16-10-11-23(39-16)42-27-31-17-6-1-2-7-18(17)32-27/h1-2,6-7,10-11,14,19-20,24H,3-5,8-9,12-13,15H2,(H,29,35)(H,31,32)(H2,30,33,37)/b21-14-/t19-,20-,24-/m0/s1
InChIKeyYHEZJDRNSJAKFT-WIQGMPOSSA-N
XLogP4.58
TPSA149.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.79
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]pentanamide with MolForge

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Related Compounds

(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 2187558
(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2189117
5-{[5-(1H-benzimidazol-2-ylsulfanyl)-2-furyl]methylene}-3-sec-butyl-1,3-thiazolidine-2,4-dione
CID 6151198
(5E)-5-{[5-(1H-benzimidazol-2-ylthio)-2-furyl]methylene}-3-isopropyl-1,3-thiazolidine-2,4-dione
CID 7326481
(Z)-5-((5-((1H-benzo[d]imidazol-2-yl)thio)furan-2-yl)methylene)-3-isopropylthiazolidine-2,4-dione
CID 92976742
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
(5Z)-3-propan-2-yl-5-[[5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 121395564
(5Z)-5-[[6-(1H-benzimidazol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 121395575
(5Z)-3-propan-2-yl-5-[[5-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 121395607
(Z)-3-isopropyl-5-((5-((6-nitro-1H-benzo[d]imidazol-2-yl)thio)furan-2-yl)methylene)thiazolidine-2, 4-dione
CID 121395608
(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-propan-2-ylimidazolidine-2,4-dione
CID 121395616
(5Z)-5-[[5-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 121395620

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]pentanamide?
The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]pentanamide (CID 155520257) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]pentanamide.
What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]pentanamide?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]pentanamide is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O.
What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]pentanamide?
The InChIKey is YHEZJDRNSJAKFT-WIQGMPOSSA-N. The full InChI is InChI=1S/C28H30N6O5S3/c35-22(9-4-3-8-20-24-19(15-40-20)30-26(37)33-24)29-12-5-13-34-25(36)21(41-28(34)38)14-16-10-11-23(39-16)42-27-31-17-6-1-2-7-18(17)32-27/h1-2,6-7,10-11,14,19-20,24H,3-5,8-9,12-13,15H2,(H,29,35)(H,31,32)(H2,30,33,37)/b21-14-/t19-,20-,24-/m0/s1.
What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]pentanamide?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]pentanamide has a molecular weight of 626.79 g/mol, XLogP of 4.58, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propyl]pentanamide is sourced from PubChem (CID 155520257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).