4-[[5-[[2-(1H-benzimidazol-2-ylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

C18H14N6O4S2 — CID 137125230

IUPAC4-[[5-[[2-(1H-benzimidazol-2-ylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ncc(C=C2SC(=Nc3nc4ccccc4[nH]3)NC2=O)s1
InChIInChI=1S/C18H14N6O4S2/c25-13(5-6-14(26)27)22-17-19-8-9(29-17)7-12-15(28)23-18(30-12)24-16-20-10-3-1-2-4-11(10)21-16/h1-4,7-8H,5-6H2,(H,26,27)(H,19,22,25)(H2,20,21,23,24,28)
InChIKeyZCMNTZUGJGPIFU-UHFFFAOYSA-N
MW442.48 g/mol
LogP2.71
Rot. Bonds6

About 4-[[5-[[2-(1H-benzimidazol-2-ylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

4-[[5-[[2-(1H-benzimidazol-2-ylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 137125230) has the molecular formula C18H14N6O4S2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 4-[[5-[[2-(1H-benzimidazol-2-ylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[5-[[2-(1H-benzimidazol-2-ylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
PubChem CID137125230
Molecular FormulaC18H14N6O4S2
Molecular Weight442.48 g/mol
Exact Mass442.05
IUPAC Name4-[[5-[[2-(1H-benzimidazol-2-ylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ncc(C=C2SC(=Nc3nc4ccccc4[nH]3)NC2=O)s1
InChIInChI=1S/C18H14N6O4S2/c25-13(5-6-14(26)27)22-17-19-8-9(29-17)7-12-15(28)23-18(30-12)24-16-20-10-3-1-2-4-11(10)21-16/h1-4,7-8H,5-6H2,(H,26,27)(H,19,22,25)(H2,20,21,23,24,28)
InChIKeyZCMNTZUGJGPIFU-UHFFFAOYSA-N
XLogP2.71
TPSA149.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[2-(1H-benzimidazol-2-ylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[5-[[2-(1H-benzimidazol-2-ylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 137125230) is 4-[[5-[[2-(1H-benzimidazol-2-ylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[5-[[2-(1H-benzimidazol-2-ylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[5-[[2-(1H-benzimidazol-2-ylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ncc(C=C2SC(=Nc3nc4ccccc4[nH]3)NC2=O)s1.
What is the InChIKey of 4-[[5-[[2-(1H-benzimidazol-2-ylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is ZCMNTZUGJGPIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O4S2/c25-13(5-6-14(26)27)22-17-19-8-9(29-17)7-12-15(28)23-18(30-12)24-16-20-10-3-1-2-4-11(10)21-16/h1-4,7-8H,5-6H2,(H,26,27)(H,19,22,25)(H2,20,21,23,24,28).
What are the key properties of 4-[[5-[[2-(1H-benzimidazol-2-ylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
4-[[5-[[2-(1H-benzimidazol-2-ylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 442.48 g/mol, XLogP of 2.71, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[2-(1H-benzimidazol-2-ylimino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 137125230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).