(2S)-2-[(5-formyl-1,3-thiazol-2-yl)amino]-2-iodoacetic acid

C6H5IN2O3S — CID 118370128

IUPAC(2S)-2-[(5-formyl-1,3-thiazol-2-yl)amino]-2-iodoacetic acid
SMILESO=Cc1cnc(N[C@@H](I)C(=O)O)s1
InChIInChI=1S/C6H5IN2O3S/c7-4(5(11)12)9-6-8-1-3(2-10)13-6/h1-2,4H,(H,8,9)(H,11,12)/t4-/m1/s1
InChIKeyKHQIHMPPKSYBGI-SCSAIBSYSA-N
MW312.09 g/mol
LogP1.21
Rot. Bonds4

About (2S)-2-[(5-formyl-1,3-thiazol-2-yl)amino]-2-iodoacetic acid

(2S)-2-[(5-formyl-1,3-thiazol-2-yl)amino]-2-iodoacetic acid (PubChem CID 118370128) has the molecular formula C6H5IN2O3S and a molecular weight of 312.09 g/mol. Its IUPAC name is (2S)-2-[(5-formyl-1,3-thiazol-2-yl)amino]-2-iodoacetic acid.

Molecular Properties

Compound Name(2S)-2-[(5-formyl-1,3-thiazol-2-yl)amino]-2-iodoacetic acid
PubChem CID118370128
Molecular FormulaC6H5IN2O3S
Molecular Weight312.09 g/mol
Exact Mass311.91
IUPAC Name(2S)-2-[(5-formyl-1,3-thiazol-2-yl)amino]-2-iodoacetic acid
SMILESO=Cc1cnc(N[C@@H](I)C(=O)O)s1
InChIInChI=1S/C6H5IN2O3S/c7-4(5(11)12)9-6-8-1-3(2-10)13-6/h1-2,4H,(H,8,9)(H,11,12)/t4-/m1/s1
InChIKeyKHQIHMPPKSYBGI-SCSAIBSYSA-N
XLogP1.21
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.09
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-formyl-1,3-thiazol-2-yl)amino]-2-iodoacetic acid?
The IUPAC name of (2S)-2-[(5-formyl-1,3-thiazol-2-yl)amino]-2-iodoacetic acid (CID 118370128) is (2S)-2-[(5-formyl-1,3-thiazol-2-yl)amino]-2-iodoacetic acid.
What is the SMILES notation for (2S)-2-[(5-formyl-1,3-thiazol-2-yl)amino]-2-iodoacetic acid?
The canonical SMILES for (2S)-2-[(5-formyl-1,3-thiazol-2-yl)amino]-2-iodoacetic acid is O=Cc1cnc(N[C@@H](I)C(=O)O)s1.
What is the InChIKey of (2S)-2-[(5-formyl-1,3-thiazol-2-yl)amino]-2-iodoacetic acid?
The InChIKey is KHQIHMPPKSYBGI-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H5IN2O3S/c7-4(5(11)12)9-6-8-1-3(2-10)13-6/h1-2,4H,(H,8,9)(H,11,12)/t4-/m1/s1.
What are the key properties of (2S)-2-[(5-formyl-1,3-thiazol-2-yl)amino]-2-iodoacetic acid?
(2S)-2-[(5-formyl-1,3-thiazol-2-yl)amino]-2-iodoacetic acid has a molecular weight of 312.09 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-formyl-1,3-thiazol-2-yl)amino]-2-iodoacetic acid is sourced from PubChem (CID 118370128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).