(2E)-2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-[3-(methylamino)propoxyimino]acetic acid

C10H15ClN4O3S — CID 90860149

IUPAC(2E)-2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-[3-(methylamino)propoxyimino]acetic acid
SMILESCNCCCO/N=C(/C(=O)O)c1nc(NC)sc1Cl
InChIInChI=1S/C10H15ClN4O3S/c1-12-4-3-5-18-15-7(9(16)17)6-8(11)19-10(13-2)14-6/h12H,3-5H2,1-2H3,(H,13,14)(H,16,17)/b15-7+
InChIKeyWAJWZGXXUIDYAI-VIZOYTHASA-N
MW306.78 g/mol
LogP1.25
Rot. Bonds8

About (2E)-2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-[3-(methylamino)propoxyimino]acetic acid

(2E)-2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-[3-(methylamino)propoxyimino]acetic acid (PubChem CID 90860149) has the molecular formula C10H15ClN4O3S and a molecular weight of 306.78 g/mol. Its IUPAC name is (2E)-2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-[3-(methylamino)propoxyimino]acetic acid.

Molecular Properties

Compound Name(2E)-2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-[3-(methylamino)propoxyimino]acetic acid
PubChem CID90860149
Molecular FormulaC10H15ClN4O3S
Molecular Weight306.78 g/mol
Exact Mass306.06
IUPAC Name(2E)-2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-[3-(methylamino)propoxyimino]acetic acid
SMILESCNCCCO/N=C(/C(=O)O)c1nc(NC)sc1Cl
InChIInChI=1S/C10H15ClN4O3S/c1-12-4-3-5-18-15-7(9(16)17)6-8(11)19-10(13-2)14-6/h12H,3-5H2,1-2H3,(H,13,14)(H,16,17)/b15-7+
InChIKeyWAJWZGXXUIDYAI-VIZOYTHASA-N
XLogP1.25
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.78
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetic acid
CID 21138942
2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-propoxyiminoacetic acid
CID 173070149
2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-ethoxyiminoacetic acid
CID 54314875
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
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
2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-cyclopentyloxyiminoacetic acid
CID 91541160
(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]oxyiminoacetic acid
CID 170253081
2-butoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 54132484
(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
tert-butyl 2-[[1-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetate
CID 57266732
(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-trimethylsilylethoxyimino)acetic acid
CID 88756843
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 91290496

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-[3-(methylamino)propoxyimino]acetic acid?
The IUPAC name of (2E)-2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-[3-(methylamino)propoxyimino]acetic acid (CID 90860149) is (2E)-2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-[3-(methylamino)propoxyimino]acetic acid.
What is the SMILES notation for (2E)-2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-[3-(methylamino)propoxyimino]acetic acid?
The canonical SMILES for (2E)-2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-[3-(methylamino)propoxyimino]acetic acid is CNCCCO/N=C(/C(=O)O)c1nc(NC)sc1Cl.
What is the InChIKey of (2E)-2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-[3-(methylamino)propoxyimino]acetic acid?
The InChIKey is WAJWZGXXUIDYAI-VIZOYTHASA-N. The full InChI is InChI=1S/C10H15ClN4O3S/c1-12-4-3-5-18-15-7(9(16)17)6-8(11)19-10(13-2)14-6/h12H,3-5H2,1-2H3,(H,13,14)(H,16,17)/b15-7+.
What are the key properties of (2E)-2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-[3-(methylamino)propoxyimino]acetic acid?
(2E)-2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-[3-(methylamino)propoxyimino]acetic acid has a molecular weight of 306.78 g/mol, XLogP of 1.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-[3-(methylamino)propoxyimino]acetic acid is sourced from PubChem (CID 90860149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).