2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-cyclopentyloxyiminoacetic acid

C15H20ClN3O5S — CID 91541160

IUPAC2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-cyclopentyloxyiminoacetic acid
SMILESCC(C)(C)OC(=O)Nc1nc(C(=NOC2CCCC2)C(=O)O)c(Cl)s1
InChIInChI=1S/C15H20ClN3O5S/c1-15(2,3)23-14(22)18-13-17-9(11(16)25-13)10(12(20)21)19-24-8-6-4-5-7-8/h8H,4-7H2,1-3H3,(H,20,21)(H,17,18,22)
InChIKeyATXDFEJQTKRZEO-UHFFFAOYSA-N
MW389.86 g/mol
LogP3.89
Rot. Bonds5

About 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-cyclopentyloxyiminoacetic acid

2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-cyclopentyloxyiminoacetic acid (PubChem CID 91541160) has the molecular formula C15H20ClN3O5S and a molecular weight of 389.86 g/mol. Its IUPAC name is 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-cyclopentyloxyiminoacetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-cyclopentyloxyiminoacetic acid
PubChem CID91541160
Molecular FormulaC15H20ClN3O5S
Molecular Weight389.86 g/mol
Exact Mass389.08
IUPAC Name2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-cyclopentyloxyiminoacetic acid
SMILESCC(C)(C)OC(=O)Nc1nc(C(=NOC2CCCC2)C(=O)O)c(Cl)s1
InChIInChI=1S/C15H20ClN3O5S/c1-15(2,3)23-14(22)18-13-17-9(11(16)25-13)10(12(20)21)19-24-8-6-4-5-7-8/h8H,4-7H2,1-3H3,(H,20,21)(H,17,18,22)
InChIKeyATXDFEJQTKRZEO-UHFFFAOYSA-N
XLogP3.89
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-cyclopentyloxyiminoacetic acid with MolForge

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Related Compounds

(2E)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-methylcyclopropyl)oxyiminoacetic acid
CID 91153201
(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]oxyiminoacetic acid
CID 170253081
tert-butyl N-(5-chloro-4-oxaldehydoyl-1,3-thiazol-2-yl)carbamate
CID 89084735
(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-[(4-methoxyphenyl)methoxy]-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]oxyiminoacetic acid
CID 90373538
(2E)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetic acid
CID 22817763
2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetic acid
CID 72977468
(3R)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
CID 172972991
(6R,7R)-7-[[(2E)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-(2-oxoethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87873561
tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate;tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[(1,5-dimethyl-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate;bis(tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate);(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid
CID 172962893
2-(5-amino-1,2,4-thiadiazol-3-yl)-2-cyclopentyloxyiminoacetic acid
CID 54111164
2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]methoxyimino]acetic acid
CID 54046103
(2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]oxyiminoacetic acid;2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-oxoacetic acid
CID 172935568

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-cyclopentyloxyiminoacetic acid?
The IUPAC name of 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-cyclopentyloxyiminoacetic acid (CID 91541160) is 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-cyclopentyloxyiminoacetic acid.
What is the SMILES notation for 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-cyclopentyloxyiminoacetic acid?
The canonical SMILES for 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-cyclopentyloxyiminoacetic acid is CC(C)(C)OC(=O)Nc1nc(C(=NOC2CCCC2)C(=O)O)c(Cl)s1.
What is the InChIKey of 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-cyclopentyloxyiminoacetic acid?
The InChIKey is ATXDFEJQTKRZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O5S/c1-15(2,3)23-14(22)18-13-17-9(11(16)25-13)10(12(20)21)19-24-8-6-4-5-7-8/h8H,4-7H2,1-3H3,(H,20,21)(H,17,18,22).
What are the key properties of 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-cyclopentyloxyiminoacetic acid?
2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-cyclopentyloxyiminoacetic acid has a molecular weight of 389.86 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-cyclopentyloxyiminoacetic acid is sourced from PubChem (CID 91541160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).