(2E)-2-(2-methoxy-2-oxoethoxy)imino-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid

C16H15N3O7S — CID 87932600

IUPAC(2E)-2-(2-methoxy-2-oxoethoxy)imino-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCOC(=O)CO/N=C(/C(=O)O)c1csc(NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C16H15N3O7S/c1-24-12(20)8-26-19-13(14(21)22)11-9-27-15(17-11)18-16(23)25-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,21,22)(H,17,18,23)/b19-13+
InChIKeySSFNGCYJLWOLOI-CPNJWEJPSA-N
MW393.38 g/mol
LogP1.87
Rot. Bonds8

About (2E)-2-(2-methoxy-2-oxoethoxy)imino-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid

(2E)-2-(2-methoxy-2-oxoethoxy)imino-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 87932600) has the molecular formula C16H15N3O7S and a molecular weight of 393.38 g/mol. Its IUPAC name is (2E)-2-(2-methoxy-2-oxoethoxy)imino-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name(2E)-2-(2-methoxy-2-oxoethoxy)imino-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
PubChem CID87932600
Molecular FormulaC16H15N3O7S
Molecular Weight393.38 g/mol
Exact Mass393.06
IUPAC Name(2E)-2-(2-methoxy-2-oxoethoxy)imino-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCOC(=O)CO/N=C(/C(=O)O)c1csc(NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C16H15N3O7S/c1-24-12(20)8-26-19-13(14(21)22)11-9-27-15(17-11)18-16(23)25-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,21,22)(H,17,18,23)/b19-13+
InChIKeySSFNGCYJLWOLOI-CPNJWEJPSA-N
XLogP1.87
TPSA136.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(2-acetamidoethoxyimino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 135386932
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-oxo-2-[2-(phenylmethoxycarbonylamino)ethylamino]ethoxy]iminoacetic acid
CID 135387440
(2E)-2-[2-(ethoxycarbonylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid
CID 22827748
ethyl (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxyimino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate
CID 142485312
5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid
CID 131866101
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 142485130
methyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 173396675
(2E)-2-methoxyimino-2-[2-(2-methylpropoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 22827749
(2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-phenylmethoxycarbonylcyclopentyl)oxyiminoacetic acid
CID 124638090
ethyl (Z)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]but-2-enoate
CID 169435852
methyl 2-[5-(phenylmethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate
CID 21458502
(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(4-phenylmethoxycarbonyloxan-4-yl)oxyiminoacetic acid
CID 89252693

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2-methoxy-2-oxoethoxy)imino-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of (2E)-2-(2-methoxy-2-oxoethoxy)imino-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid (CID 87932600) is (2E)-2-(2-methoxy-2-oxoethoxy)imino-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for (2E)-2-(2-methoxy-2-oxoethoxy)imino-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for (2E)-2-(2-methoxy-2-oxoethoxy)imino-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid is COC(=O)CO/N=C(/C(=O)O)c1csc(NC(=O)OCc2ccccc2)n1.
What is the InChIKey of (2E)-2-(2-methoxy-2-oxoethoxy)imino-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is SSFNGCYJLWOLOI-CPNJWEJPSA-N. The full InChI is InChI=1S/C16H15N3O7S/c1-24-12(20)8-26-19-13(14(21)22)11-9-27-15(17-11)18-16(23)25-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,21,22)(H,17,18,23)/b19-13+.
What are the key properties of (2E)-2-(2-methoxy-2-oxoethoxy)imino-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid?
(2E)-2-(2-methoxy-2-oxoethoxy)imino-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 393.38 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2-methoxy-2-oxoethoxy)imino-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87932600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).