ethyl (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxyimino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate

C22H28N4O7S — CID 142485312

IUPACethyl (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxyimino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)/C(=N\OCCNC(=O)OC(C)(C)C)c1csc(NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C22H28N4O7S/c1-5-30-18(27)17(26-32-12-11-23-20(28)33-22(2,3)4)16-14-34-19(24-16)25-21(29)31-13-15-9-7-6-8-10-15/h6-10,14H,5,11-13H2,1-4H3,(H,23,28)(H,24,25,29)/b26-17-
InChIKeyCKGFEKFWVYHCBR-ONUIUJJFSA-N
MW492.55 g/mol
LogP3.70
Rot. Bonds10

About ethyl (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxyimino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate

ethyl (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxyimino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 142485312) has the molecular formula C22H28N4O7S and a molecular weight of 492.55 g/mol. Its IUPAC name is ethyl (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxyimino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxyimino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate
PubChem CID142485312
Molecular FormulaC22H28N4O7S
Molecular Weight492.55 g/mol
Exact Mass492.17
IUPAC Nameethyl (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxyimino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)/C(=N\OCCNC(=O)OC(C)(C)C)c1csc(NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C22H28N4O7S/c1-5-30-18(27)17(26-32-12-11-23-20(28)33-22(2,3)4)16-14-34-19(24-16)25-21(29)31-13-15-9-7-6-8-10-15/h6-10,14H,5,11-13H2,1-4H3,(H,23,28)(H,24,25,29)/b26-17-
InChIKeyCKGFEKFWVYHCBR-ONUIUJJFSA-N
XLogP3.70
TPSA137.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 142485130
(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
ethyl 2-methoxyimino-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 142667304
ethyl (Z)-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]but-2-enoate
CID 169435852
(2E)-2-(2-methoxy-2-oxoethoxy)imino-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 87932600
ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carbonyl]amino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate
CID 135388936
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxyimino]-2-[2-(propan-2-yloxycarbonylamino)-1,3-thiazol-4-yl]acetate
CID 139694501
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 91290496
(2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-phenylmethoxycarbonylcyclopentyl)oxyiminoacetic acid
CID 124638090
(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(4-phenylmethoxycarbonyloxan-4-yl)oxyiminoacetic acid
CID 89252693
methyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 173396675

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxyimino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxyimino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate (CID 142485312) is ethyl (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxyimino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxyimino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxyimino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate is CCOC(=O)/C(=N\OCCNC(=O)OC(C)(C)C)c1csc(NC(=O)OCc2ccccc2)n1.
What is the InChIKey of ethyl (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxyimino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is CKGFEKFWVYHCBR-ONUIUJJFSA-N. The full InChI is InChI=1S/C22H28N4O7S/c1-5-30-18(27)17(26-32-12-11-23-20(28)33-22(2,3)4)16-14-34-19(24-16)25-21(29)31-13-15-9-7-6-8-10-15/h6-10,14H,5,11-13H2,1-4H3,(H,23,28)(H,24,25,29)/b26-17-.
What are the key properties of ethyl (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxyimino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate?
ethyl (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxyimino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 492.55 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxyimino]-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 142485312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).