2-hydroxyimino-2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid

C6H6N4O5S — CID 173310345

IUPAC2-hydroxyimino-2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid
SMILESCOC(=O)Nc1nc(C(=NO)C(=O)O)ns1
InChIInChI=1S/C6H6N4O5S/c1-15-6(13)8-5-7-3(10-16-5)2(9-14)4(11)12/h14H,1H3,(H,11,12)(H,7,8,10,13)
InChIKeyJDXWXLOBANFAPC-UHFFFAOYSA-N
MW246.20 g/mol
LogP-0.02
Rot. Bonds3

About 2-hydroxyimino-2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid

2-hydroxyimino-2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid (PubChem CID 173310345) has the molecular formula C6H6N4O5S and a molecular weight of 246.20 g/mol. Its IUPAC name is 2-hydroxyimino-2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-hydroxyimino-2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid
PubChem CID173310345
Molecular FormulaC6H6N4O5S
Molecular Weight246.20 g/mol
Exact Mass246.01
IUPAC Name2-hydroxyimino-2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid
SMILESCOC(=O)Nc1nc(C(=NO)C(=O)O)ns1
InChIInChI=1S/C6H6N4O5S/c1-15-6(13)8-5-7-3(10-16-5)2(9-14)4(11)12/h14H,1H3,(H,11,12)(H,7,8,10,13)
InChIKeyJDXWXLOBANFAPC-UHFFFAOYSA-N
XLogP-0.02
TPSA134.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.20
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyimino-2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid?
The IUPAC name of 2-hydroxyimino-2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid (CID 173310345) is 2-hydroxyimino-2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid.
What is the SMILES notation for 2-hydroxyimino-2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid?
The canonical SMILES for 2-hydroxyimino-2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid is COC(=O)Nc1nc(C(=NO)C(=O)O)ns1.
What is the InChIKey of 2-hydroxyimino-2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid?
The InChIKey is JDXWXLOBANFAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O5S/c1-15-6(13)8-5-7-3(10-16-5)2(9-14)4(11)12/h14H,1H3,(H,11,12)(H,7,8,10,13).
What are the key properties of 2-hydroxyimino-2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid?
2-hydroxyimino-2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid has a molecular weight of 246.20 g/mol, XLogP of -0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyimino-2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid is sourced from PubChem (CID 173310345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).