2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(Z)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enoxy]iminoacetic acid

C14H16ClN3O6S — CID 88752945

IUPAC2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(Z)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enoxy]iminoacetic acid
SMILESCC(C)(C)OC(=O)C/C=C\ON=C(C(=O)O)c1nc(NC=O)sc1Cl
InChIInChI=1S/C14H16ClN3O6S/c1-14(2,3)24-8(20)5-4-6-23-18-10(12(21)22)9-11(15)25-13(17-9)16-7-19/h4,6-7H,5H2,1-3H3,(H,21,22)(H,16,17,19)/b6-4-,18-10?
InChIKeyMIXTZEQOTKCPMJ-AMQSJSHASA-N
MW389.82 g/mol
LogP2.42
Rot. Bonds8

About 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(Z)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enoxy]iminoacetic acid

2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(Z)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enoxy]iminoacetic acid (PubChem CID 88752945) has the molecular formula C14H16ClN3O6S and a molecular weight of 389.82 g/mol. Its IUPAC name is 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(Z)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enoxy]iminoacetic acid.

Molecular Properties

Compound Name2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(Z)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enoxy]iminoacetic acid
PubChem CID88752945
Molecular FormulaC14H16ClN3O6S
Molecular Weight389.82 g/mol
Exact Mass389.04
IUPAC Name2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(Z)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enoxy]iminoacetic acid
SMILESCC(C)(C)OC(=O)C/C=C\ON=C(C(=O)O)c1nc(NC=O)sc1Cl
InChIInChI=1S/C14H16ClN3O6S/c1-14(2,3)24-8(20)5-4-6-23-18-10(12(21)22)9-11(15)25-13(17-9)16-7-19/h4,6-7H,5H2,1-3H3,(H,21,22)(H,16,17,19)/b6-4-,18-10?
InChIKeyMIXTZEQOTKCPMJ-AMQSJSHASA-N
XLogP2.42
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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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Related Compounds

tert-butyl 2-[[1-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate
CID 57266732
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
(2E)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-methylcyclopropyl)oxyiminoacetic acid
CID 91153201
2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-cyclopentyloxyiminoacetic acid
CID 91541160
(6S)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54010365
(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]oxyiminoacetic acid
CID 170253081
(6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88615896
(2E)-2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-[3-(methylamino)propoxyimino]acetic acid
CID 90860149
(6R)-7-[[(2E)-2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88616010
(2E)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetic acid
CID 22817763
2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetic acid
CID 72977468
(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(4-methoxyphenyl)methoxy]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]oxyiminoacetic acid
CID 90373538

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(Z)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enoxy]iminoacetic acid?
The IUPAC name of 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(Z)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enoxy]iminoacetic acid (CID 88752945) is 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(Z)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enoxy]iminoacetic acid.
What is the SMILES notation for 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(Z)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enoxy]iminoacetic acid?
The canonical SMILES for 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(Z)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enoxy]iminoacetic acid is CC(C)(C)OC(=O)C/C=C\ON=C(C(=O)O)c1nc(NC=O)sc1Cl.
What is the InChIKey of 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(Z)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enoxy]iminoacetic acid?
The InChIKey is MIXTZEQOTKCPMJ-AMQSJSHASA-N. The full InChI is InChI=1S/C14H16ClN3O6S/c1-14(2,3)24-8(20)5-4-6-23-18-10(12(21)22)9-11(15)25-13(17-9)16-7-19/h4,6-7H,5H2,1-3H3,(H,21,22)(H,16,17,19)/b6-4-,18-10?.
What are the key properties of 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(Z)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enoxy]iminoacetic acid?
2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(Z)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enoxy]iminoacetic acid has a molecular weight of 389.82 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[(Z)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enoxy]iminoacetic acid is sourced from PubChem (CID 88752945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).