tert-butyl N-[2-[2-[2-[[2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate

C31H39N5O8S2 — CID 131748242

IUPACtert-butyl N-[2-[2-[2-[[2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CC(=O)NCCOCCOCCNC(=O)OC(C)(C)C)o2)C1=O
InChIInChI=1S/C31H39N5O8S2/c1-20(2)36-27(38)24(45-30(36)40)18-21-10-11-26(43-21)46-28-34-22-8-6-7-9-23(22)35(28)19-25(37)32-12-14-41-16-17-42-15-13-33-29(39)44-31(3,4)5/h6-11,18,20H,12-17,19H2,1-5H3,(H,32,37)(H,33,39)/b24-18-
InChIKeyKIDCEZGUEIYBQO-MOHJPFBDSA-N
MW673.81 g/mol
LogP4.90
Rot. Bonds15

About tert-butyl N-[2-[2-[2-[[2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[[2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 131748242) has the molecular formula C31H39N5O8S2 and a molecular weight of 673.81 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[[2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[[2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate
PubChem CID131748242
Molecular FormulaC31H39N5O8S2
Molecular Weight673.81 g/mol
Exact Mass673.22
IUPAC Nametert-butyl N-[2-[2-[2-[[2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CC(=O)NCCOCCOCCNC(=O)OC(C)(C)C)o2)C1=O
InChIInChI=1S/C31H39N5O8S2/c1-20(2)36-27(38)24(45-30(36)40)18-21-10-11-26(43-21)46-28-34-22-8-6-7-9-23(22)35(28)19-25(37)32-12-14-41-16-17-42-15-13-33-29(39)44-31(3,4)5/h6-11,18,20H,12-17,19H2,1-5H3,(H,32,37)(H,33,39)/b24-18-
InChIKeyKIDCEZGUEIYBQO-MOHJPFBDSA-N
XLogP4.90
TPSA154.23 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.81
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

Analyze tert-butyl N-[2-[2-[2-[[2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate 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
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 2998006
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 4878951
2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 4883631
(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)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-propan-2-ylimidazolidine-2,4-dione
CID 121395616
N-[(2S)-1-[(furan-2-ylmethyl)amino]-4-(methylsulfanyl)-1-oxobutan-2-yl]-2,3-dihydro-1H-imidazo[1,2-a]benzimidazole-1-carboxamide
CID 8035191
methyl 2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1819747

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[[2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[[2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate (CID 131748242) is tert-butyl N-[2-[2-[2-[[2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[[2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[[2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate is CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CC(=O)NCCOCCOCCNC(=O)OC(C)(C)C)o2)C1=O.
What is the InChIKey of tert-butyl N-[2-[2-[2-[[2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is KIDCEZGUEIYBQO-MOHJPFBDSA-N. The full InChI is InChI=1S/C31H39N5O8S2/c1-20(2)36-27(38)24(45-30(36)40)18-21-10-11-26(43-21)46-28-34-22-8-6-7-9-23(22)35(28)19-25(37)32-12-14-41-16-17-42-15-13-33-29(39)44-31(3,4)5/h6-11,18,20H,12-17,19H2,1-5H3,(H,32,37)(H,33,39)/b24-18-.
What are the key properties of tert-butyl N-[2-[2-[2-[[2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[[2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 673.81 g/mol, XLogP of 4.90, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[[2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 131748242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).