(2E)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetic acid

C9H9Cl2N3O4S — CID 22817763

IUPAC(2E)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetic acid
SMILESCCO/N=C(/C(=O)O)c1nc(NC(=O)CCl)sc1Cl
InChIInChI=1S/C9H9Cl2N3O4S/c1-2-18-14-6(8(16)17)5-7(11)19-9(13-5)12-4(15)3-10/h2-3H2,1H3,(H,16,17)(H,12,13,15)/b14-6+
InChIKeySNTGEWKWHWTJDB-MKMNVTDBSA-N
MW326.16 g/mol
LogP1.80
Rot. Bonds6

About (2E)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetic acid

(2E)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetic acid (PubChem CID 22817763) has the molecular formula C9H9Cl2N3O4S and a molecular weight of 326.16 g/mol. Its IUPAC name is (2E)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetic acid.

Molecular Properties

Compound Name(2E)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetic acid
PubChem CID22817763
Molecular FormulaC9H9Cl2N3O4S
Molecular Weight326.16 g/mol
Exact Mass324.97
IUPAC Name(2E)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetic acid
SMILESCCO/N=C(/C(=O)O)c1nc(NC(=O)CCl)sc1Cl
InChIInChI=1S/C9H9Cl2N3O4S/c1-2-18-14-6(8(16)17)5-7(11)19-9(13-5)12-4(15)3-10/h2-3H2,1H3,(H,16,17)(H,12,13,15)/b14-6+
InChIKeySNTGEWKWHWTJDB-MKMNVTDBSA-N
XLogP1.80
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-ethoxyiminoacetic acid
CID 54314875
(2E)-2-[5-chloro-2-(methylamino)-1,3-thiazol-4-yl]-2-[3-(methylamino)propoxyimino]acetic acid
CID 90860149
(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl chloride;hydrochloride
CID 19869087
2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-propoxyiminoacetic acid
CID 173070149
(2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetic acid
CID 21138942
(2R,3R)-3-[[(2Z)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid
CID 88628840
2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-cyclopentyloxyiminoacetic acid
CID 91541160
(2E)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-methylcyclopropyl)oxyiminoacetic acid
CID 91153201
(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-trimethylsilylethoxyimino)acetic acid
CID 88756843
2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetic acid
CID 72977468
2-[[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methoxyimino]acetyl chloride
CID 54260035
(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]oxyiminoacetic acid
CID 170253081

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetic acid?
The IUPAC name of (2E)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetic acid (CID 22817763) is (2E)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetic acid.
What is the SMILES notation for (2E)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetic acid?
The canonical SMILES for (2E)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetic acid is CCO/N=C(/C(=O)O)c1nc(NC(=O)CCl)sc1Cl.
What is the InChIKey of (2E)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetic acid?
The InChIKey is SNTGEWKWHWTJDB-MKMNVTDBSA-N. The full InChI is InChI=1S/C9H9Cl2N3O4S/c1-2-18-14-6(8(16)17)5-7(11)19-9(13-5)12-4(15)3-10/h2-3H2,1H3,(H,16,17)(H,12,13,15)/b14-6+.
What are the key properties of (2E)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetic acid?
(2E)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetic acid has a molecular weight of 326.16 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetic acid is sourced from PubChem (CID 22817763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).