(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl chloride;hydrochloride

C9H10Cl3N3O3S — CID 19869087

IUPAC(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl chloride;hydrochloride
SMILESCCO/N=C(\C(=O)Cl)c1csc(NC(=O)CCl)n1.Cl
InChIInChI=1S/C9H9Cl2N3O3S.ClH/c1-2-17-14-7(8(11)16)5-4-18-9(12-5)13-6(15)3-10;/h4H,2-3H2,1H3,(H,12,13,15);1H/b14-7-;
InChIKeyFRWSDUZIECGUEU-KIUKIJHYSA-N
MW346.62 g/mol
LogP2.25
Rot. Bonds6

About (2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl chloride;hydrochloride

(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl chloride;hydrochloride (PubChem CID 19869087) has the molecular formula C9H10Cl3N3O3S and a molecular weight of 346.62 g/mol. Its IUPAC name is (2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl chloride;hydrochloride.

Molecular Properties

Compound Name(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl chloride;hydrochloride
PubChem CID19869087
Molecular FormulaC9H10Cl3N3O3S
Molecular Weight346.62 g/mol
Exact Mass344.95
IUPAC Name(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl chloride;hydrochloride
SMILESCCO/N=C(\C(=O)Cl)c1csc(NC(=O)CCl)n1.Cl
InChIInChI=1S/C9H9Cl2N3O3S.ClH/c1-2-17-14-7(8(11)16)5-4-18-9(12-5)13-6(15)3-10;/h4H,2-3H2,1H3,(H,12,13,15);1H/b14-7-;
InChIKeyFRWSDUZIECGUEU-KIUKIJHYSA-N
XLogP2.25
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.62
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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

methyl 2-ethoxyimino-2-[2-(propanoylamino)-1,3-thiazol-4-yl]acetate
CID 54036724
ethyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetate
CID 3593442
(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-trimethylsilylethoxyimino)acetic acid
CID 88756843
2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
CID 54419503
methyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 173396675
sodium (2R,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonate
CID 173396529
methyl (2R,3R)-3-[[(2E)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-4-oxoazetidine-2-carboxylate
CID 88628865
2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoacetic acid
CID 13323080
methyl 3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-4-oxoazetidine-2-carboxylate
CID 21244525
methyl (2R,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-methoxy-2-oxoethoxy)iminoacetyl]amino]-4-oxoazetidine-2-carboxylate
CID 173396301
2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 54458077
(2E)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetic acid
CID 22817763

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl chloride;hydrochloride?
The IUPAC name of (2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl chloride;hydrochloride (CID 19869087) is (2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl chloride;hydrochloride.
What is the SMILES notation for (2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl chloride;hydrochloride?
The canonical SMILES for (2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl chloride;hydrochloride is CCO/N=C(\C(=O)Cl)c1csc(NC(=O)CCl)n1.Cl.
What is the InChIKey of (2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl chloride;hydrochloride?
The InChIKey is FRWSDUZIECGUEU-KIUKIJHYSA-N. The full InChI is InChI=1S/C9H9Cl2N3O3S.ClH/c1-2-17-14-7(8(11)16)5-4-18-9(12-5)13-6(15)3-10;/h4H,2-3H2,1H3,(H,12,13,15);1H/b14-7-;.
What are the key properties of (2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl chloride;hydrochloride?
(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl chloride;hydrochloride has a molecular weight of 346.62 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl chloride;hydrochloride is sourced from PubChem (CID 19869087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).