(2Z)-2-(2-acetamidoethoxyimino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid

C17H18N4O6S — CID 135386932

IUPAC(2Z)-2-(2-acetamidoethoxyimino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCC(=O)NCCO/N=C(\C(=O)O)c1csc(NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C17H18N4O6S/c1-11(22)18-7-8-27-21-14(15(23)24)13-10-28-16(19-13)20-17(25)26-9-12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3,(H,18,22)(H,23,24)(H,19,20,25)/b21-14-
InChIKeyFXLSXHLSJCBAPY-STZFKDTASA-N
MW406.42 g/mol
LogP1.83
Rot. Bonds9

About (2Z)-2-(2-acetamidoethoxyimino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid

(2Z)-2-(2-acetamidoethoxyimino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 135386932) has the molecular formula C17H18N4O6S and a molecular weight of 406.42 g/mol. Its IUPAC name is (2Z)-2-(2-acetamidoethoxyimino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name(2Z)-2-(2-acetamidoethoxyimino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
PubChem CID135386932
Molecular FormulaC17H18N4O6S
Molecular Weight406.42 g/mol
Exact Mass406.09
IUPAC Name(2Z)-2-(2-acetamidoethoxyimino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCC(=O)NCCO/N=C(\C(=O)O)c1csc(NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C17H18N4O6S/c1-11(22)18-7-8-27-21-14(15(23)24)13-10-28-16(19-13)20-17(25)26-9-12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3,(H,18,22)(H,23,24)(H,19,20,25)/b21-14-
InChIKeyFXLSXHLSJCBAPY-STZFKDTASA-N
XLogP1.83
TPSA139.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

(2E)-2-(2-methoxy-2-oxoethoxy)imino-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 87932600
ethyl (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxyimino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate
CID 142485312
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-oxo-2-[2-(phenylmethoxycarbonylamino)ethylamino]ethoxy]iminoacetic acid
CID 135387440
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 142485130
(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-trimethylsilylethoxyimino)acetic acid
CID 88756843
(2E)-2-[2-(ethoxycarbonylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid
CID 22827748
methyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 173396675
(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
(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(4-phenylmethoxycarbonyloxan-4-yl)oxyiminoacetic acid
CID 89252693
5-ethoxy-5-oxo-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]pent-2-enoic acid
CID 131866101
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 (2Z)-2-(2-acetamidoethoxyimino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of (2Z)-2-(2-acetamidoethoxyimino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid (CID 135386932) is (2Z)-2-(2-acetamidoethoxyimino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for (2Z)-2-(2-acetamidoethoxyimino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for (2Z)-2-(2-acetamidoethoxyimino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid is CC(=O)NCCO/N=C(\C(=O)O)c1csc(NC(=O)OCc2ccccc2)n1.
What is the InChIKey of (2Z)-2-(2-acetamidoethoxyimino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is FXLSXHLSJCBAPY-STZFKDTASA-N. The full InChI is InChI=1S/C17H18N4O6S/c1-11(22)18-7-8-27-21-14(15(23)24)13-10-28-16(19-13)20-17(25)26-9-12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3,(H,18,22)(H,23,24)(H,19,20,25)/b21-14-.
What are the key properties of (2Z)-2-(2-acetamidoethoxyimino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid?
(2Z)-2-(2-acetamidoethoxyimino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 406.42 g/mol, XLogP of 1.83, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-acetamidoethoxyimino)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 135386932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).