N-[2-[[2-[5-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]methyl]-6-methylphenyl]-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C48H40N8O8S4 — CID 145098785

IUPACN-[2-[[2-[5-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]methyl]-6-methylphenyl]-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCc1cccc(Cc2ccc3nc(Sc4ccc(/C=C5\SC(=O)N(CC(=O)N6CCCCCC6)C5=O)o4)[nH]c3c2)c1NC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
InChIInChI=1S/C48H40N8O8S4/c1-27-9-8-10-29(42(27)53-38(57)25-55-43(59)36(65-47(55)61)23-30-14-17-40(63-30)67-45-49-32-11-4-5-12-33(32)50-45)21-28-13-16-34-35(22-28)52-46(51-34)68-41-18-15-31(64-41)24-37-44(60)56(48(62)66-37)26-39(58)54-19-6-2-3-7-20-54/h4-5,8-18,22-24H,2-3,6-7,19-21,25-26H2,1H3,(H,49,50)(H,51,52)(H,53,57)/b36-23-,37-24-
InChIKeyQVKYSAMHGMKJIZ-IEXCSMOPSA-N
MW985.16 g/mol
LogP9.94
Rot. Bonds13

About N-[2-[[2-[5-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]methyl]-6-methylphenyl]-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-[2-[[2-[5-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]methyl]-6-methylphenyl]-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 145098785) has the molecular formula C48H40N8O8S4 and a molecular weight of 985.16 g/mol. Its IUPAC name is N-[2-[[2-[5-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]methyl]-6-methylphenyl]-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-[5-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]methyl]-6-methylphenyl]-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID145098785
Molecular FormulaC48H40N8O8S4
Molecular Weight985.16 g/mol
Exact Mass984.19
IUPAC NameN-[2-[[2-[5-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]methyl]-6-methylphenyl]-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCc1cccc(Cc2ccc3nc(Sc4ccc(/C=C5\SC(=O)N(CC(=O)N6CCCCCC6)C5=O)o4)[nH]c3c2)c1NC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
InChIInChI=1S/C48H40N8O8S4/c1-27-9-8-10-29(42(27)53-38(57)25-55-43(59)36(65-47(55)61)23-30-14-17-40(63-30)67-45-49-32-11-4-5-12-33(32)50-45)21-28-13-16-34-35(22-28)52-46(51-34)68-41-18-15-31(64-41)24-37-44(60)56(48(62)66-37)26-39(58)54-19-6-2-3-7-20-54/h4-5,8-18,22-24H,2-3,6-7,19-21,25-26H2,1H3,(H,49,50)(H,51,52)(H,53,57)/b36-23-,37-24-
InChIKeyQVKYSAMHGMKJIZ-IEXCSMOPSA-N
XLogP9.94
TPSA207.81 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.16
LogP ≤ 59.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[2-[[2-[5-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]methyl]-6-methylphenyl]-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide with MolForge

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Related Compounds

(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)-3-propan-2-yl-5-[[5-[(6-propan-2-yl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 121395636
(5Z)-5-[[5-[(6-acetyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 121396279
(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 6525677
(5Z)-5-[[5-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 121395592
3-propan-2-yl-5-[[5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 173637131
(11S,14Z)-14-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 125853542
(11R,14Z)-14-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 125853545
(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126016840
(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126104329
2-[(5E)-5-{[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide
CID 1797498
2-(5-{[5-(1H-benzimidazol-2-ylsulfanyl)-2-furyl]methylene}-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(4-methylphenyl)acetamide
CID 2716234

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[5-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]methyl]-6-methylphenyl]-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-[2-[[2-[5-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]methyl]-6-methylphenyl]-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 145098785) is N-[2-[[2-[5-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]methyl]-6-methylphenyl]-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-[2-[[2-[5-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]methyl]-6-methylphenyl]-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-[2-[[2-[5-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]methyl]-6-methylphenyl]-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cc1cccc(Cc2ccc3nc(Sc4ccc(/C=C5\SC(=O)N(CC(=O)N6CCCCCC6)C5=O)o4)[nH]c3c2)c1NC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O.
What is the InChIKey of N-[2-[[2-[5-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]methyl]-6-methylphenyl]-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is QVKYSAMHGMKJIZ-IEXCSMOPSA-N. The full InChI is InChI=1S/C48H40N8O8S4/c1-27-9-8-10-29(42(27)53-38(57)25-55-43(59)36(65-47(55)61)23-30-14-17-40(63-30)67-45-49-32-11-4-5-12-33(32)50-45)21-28-13-16-34-35(22-28)52-46(51-34)68-41-18-15-31(64-41)24-37-44(60)56(48(62)66-37)26-39(58)54-19-6-2-3-7-20-54/h4-5,8-18,22-24H,2-3,6-7,19-21,25-26H2,1H3,(H,49,50)(H,51,52)(H,53,57)/b36-23-,37-24-.
What are the key properties of N-[2-[[2-[5-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]methyl]-6-methylphenyl]-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-[2-[[2-[5-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]methyl]-6-methylphenyl]-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 985.16 g/mol, XLogP of 9.94, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[5-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]methyl]-6-methylphenyl]-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 145098785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).