methyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate

C15H14ClN3O4S — CID 173396675

IUPACmethyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
SMILESCOC(=O)C(=NOCc1ccccc1)c1csc(NC(=O)CCl)n1
InChIInChI=1S/C15H14ClN3O4S/c1-22-14(21)13(19-23-8-10-5-3-2-4-6-10)11-9-24-15(17-11)18-12(20)7-16/h2-6,9H,7-8H2,1H3,(H,17,18,20)
InChIKeyPSXCNZPTVXDWGG-UHFFFAOYSA-N
MW367.81 g/mol
LogP2.41
Rot. Bonds7

About methyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate

methyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate (PubChem CID 173396675) has the molecular formula C15H14ClN3O4S and a molecular weight of 367.81 g/mol. Its IUPAC name is methyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
PubChem CID173396675
Molecular FormulaC15H14ClN3O4S
Molecular Weight367.81 g/mol
Exact Mass367.04
IUPAC Namemethyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
SMILESCOC(=O)C(=NOCc1ccccc1)c1csc(NC(=O)CCl)n1
InChIInChI=1S/C15H14ClN3O4S/c1-22-14(21)13(19-23-8-10-5-3-2-4-6-10)11-9-24-15(17-11)18-12(20)7-16/h2-6,9H,7-8H2,1H3,(H,17,18,20)
InChIKeyPSXCNZPTVXDWGG-UHFFFAOYSA-N
XLogP2.41
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid
CID 88629243
benzhydryl 2-[[1-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxy-2-oxoethylidene]amino]oxyprop-2-enoate
CID 173359253
methyl 2-ethoxyimino-2-[2-(propanoylamino)-1,3-thiazol-4-yl]acetate
CID 54036724
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 142485130
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-ethoxyiminoacetyl chloride;hydrochloride
CID 19869087
(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-trimethylsilylethoxyimino)acetic acid
CID 88756843
(2E)-2-(2-methoxy-2-oxoethoxy)imino-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 87932600
2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
CID 54419503
(2E)-2-[(4-chlorophenyl)methoxyimino]-2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 23315695
methyl 2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate
CID 54179551
(2Z)-2-(2-acetamidoethoxyimino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 135386932

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate?
The IUPAC name of methyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate (CID 173396675) is methyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate.
What is the SMILES notation for methyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate?
The canonical SMILES for methyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate is COC(=O)C(=NOCc1ccccc1)c1csc(NC(=O)CCl)n1.
What is the InChIKey of methyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate?
The InChIKey is PSXCNZPTVXDWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O4S/c1-22-14(21)13(19-23-8-10-5-3-2-4-6-10)11-9-24-15(17-11)18-12(20)7-16/h2-6,9H,7-8H2,1H3,(H,17,18,20).
What are the key properties of methyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate?
methyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate has a molecular weight of 367.81 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate is sourced from PubChem (CID 173396675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).