2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]methoxyimino]acetic acid

C15H16ClN5O6S — CID 54046103

IUPAC2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]methoxyimino]acetic acid
SMILESCC(C)(C)OC(=O)n1cc(CON=C(C(=O)O)c2nc(NC=O)sc2Cl)cn1
InChIInChI=1S/C15H16ClN5O6S/c1-15(2,3)27-14(25)21-5-8(4-18-21)6-26-20-10(12(23)24)9-11(16)28-13(19-9)17-7-22/h4-5,7H,6H2,1-3H3,(H,23,24)(H,17,19,22)
InChIKeyLPRXCDTTYYWRCD-UHFFFAOYSA-N
MW429.84 g/mol
LogP2.35
Rot. Bonds7

About 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]methoxyimino]acetic acid

2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]methoxyimino]acetic acid (PubChem CID 54046103) has the molecular formula C15H16ClN5O6S and a molecular weight of 429.84 g/mol. Its IUPAC name is 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]methoxyimino]acetic acid.

Molecular Properties

Compound Name2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]methoxyimino]acetic acid
PubChem CID54046103
Molecular FormulaC15H16ClN5O6S
Molecular Weight429.84 g/mol
Exact Mass429.05
IUPAC Name2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]methoxyimino]acetic acid
SMILESCC(C)(C)OC(=O)n1cc(CON=C(C(=O)O)c2nc(NC=O)sc2Cl)cn1
InChIInChI=1S/C15H16ClN5O6S/c1-15(2,3)27-14(25)21-5-8(4-18-21)6-26-20-10(12(23)24)9-11(16)28-13(19-9)17-7-22/h4-5,7H,6H2,1-3H3,(H,23,24)(H,17,19,22)
InChIKeyLPRXCDTTYYWRCD-UHFFFAOYSA-N
XLogP2.35
TPSA145.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.84
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_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-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]methoxyimino]acetic acid?
The IUPAC name of 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]methoxyimino]acetic acid (CID 54046103) is 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]methoxyimino]acetic acid.
What is the SMILES notation for 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]methoxyimino]acetic acid?
The canonical SMILES for 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]methoxyimino]acetic acid is CC(C)(C)OC(=O)n1cc(CON=C(C(=O)O)c2nc(NC=O)sc2Cl)cn1.
What is the InChIKey of 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]methoxyimino]acetic acid?
The InChIKey is LPRXCDTTYYWRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O6S/c1-15(2,3)27-14(25)21-5-8(4-18-21)6-26-20-10(12(23)24)9-11(16)28-13(19-9)17-7-22/h4-5,7H,6H2,1-3H3,(H,23,24)(H,17,19,22).
What are the key properties of 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]methoxyimino]acetic acid?
2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]methoxyimino]acetic acid has a molecular weight of 429.84 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]methoxyimino]acetic acid is sourced from PubChem (CID 54046103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).