(2S)-5-amino-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-5-oxopentanoic acid

C16H14N4O4S2 — CID 136862621

IUPAC(2S)-5-amino-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-5-oxopentanoic acid
SMILESNC(=O)CC[C@@H](C(=O)O)n1c(O)c(C=C2N=c3ccccc3=N2)sc1=S
InChIInChI=1S/C16H14N4O4S2/c17-12(21)6-5-10(15(23)24)20-14(22)11(26-16(20)25)7-13-18-8-3-1-2-4-9(8)19-13/h1-4,7,10,22H,5-6H2,(H2,17,21)(H,23,24)/t10-/m0/s1
InChIKeyAXCMQFXRSJHNBS-JTQLQIEISA-N
MW390.45 g/mol
LogP1.13
Rot. Bonds6

About (2S)-5-amino-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-5-oxopentanoic acid

(2S)-5-amino-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-5-oxopentanoic acid (PubChem CID 136862621) has the molecular formula C16H14N4O4S2 and a molecular weight of 390.45 g/mol. Its IUPAC name is (2S)-5-amino-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-5-oxopentanoic acid
PubChem CID136862621
Molecular FormulaC16H14N4O4S2
Molecular Weight390.45 g/mol
Exact Mass390.05
IUPAC Name(2S)-5-amino-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-5-oxopentanoic acid
SMILESNC(=O)CC[C@@H](C(=O)O)n1c(O)c(C=C2N=c3ccccc3=N2)sc1=S
InChIInChI=1S/C16H14N4O4S2/c17-12(21)6-5-10(15(23)24)20-14(22)11(26-16(20)25)7-13-18-8-3-1-2-4-9(8)19-13/h1-4,7,10,22H,5-6H2,(H2,17,21)(H,23,24)/t10-/m0/s1
InChIKeyAXCMQFXRSJHNBS-JTQLQIEISA-N
XLogP1.13
TPSA130.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-5-oxopentanoic acid (CID 136862621) is (2S)-5-amino-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-5-oxopentanoic acid is NC(=O)CC[C@@H](C(=O)O)n1c(O)c(C=C2N=c3ccccc3=N2)sc1=S.
What is the InChIKey of (2S)-5-amino-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-5-oxopentanoic acid?
The InChIKey is AXCMQFXRSJHNBS-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14N4O4S2/c17-12(21)6-5-10(15(23)24)20-14(22)11(26-16(20)25)7-13-18-8-3-1-2-4-9(8)19-13/h1-4,7,10,22H,5-6H2,(H2,17,21)(H,23,24)/t10-/m0/s1.
What are the key properties of (2S)-5-amino-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-5-oxopentanoic acid?
(2S)-5-amino-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-5-oxopentanoic acid has a molecular weight of 390.45 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-5-oxopentanoic acid is sourced from PubChem (CID 136862621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).