(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

C20H21Cl2N3O8S2 — CID 172935568

IUPAC(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
SMILESCc1nc(/C(=N/OC2(C(=O)OC(C)(C)C)CC2)C(=O)O)c(Cl)s1.Cc1nc(C(=O)C(=O)O)c(Cl)s1
InChIInChI=1S/C14H17ClN2O5S.C6H4ClNO3S/c1-7-16-8(10(15)23-7)9(11(18)19)17-22-14(5-6-14)12(20)21-13(2,3)4;1-2-8-3(5(7)12-2)4(9)6(10)11/h5-6H2,1-4H3,(H,18,19);1H3,(H,10,11)/b17-9-;
InChIKeyLEHMBBYWZOSZDU-WPTDRQDKSA-N
MW566.44 g/mol
LogP4.16
Rot. Bonds7

About (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

(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 (PubChem CID 172935568) has the molecular formula C20H21Cl2N3O8S2 and a molecular weight of 566.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172935568
Molecular FormulaC20H21Cl2N3O8S2
Molecular Weight566.44 g/mol
Exact Mass565.01
IUPAC Name(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
SMILESCc1nc(/C(=N/OC2(C(=O)OC(C)(C)C)CC2)C(=O)O)c(Cl)s1.Cc1nc(C(=O)C(=O)O)c(Cl)s1
InChIInChI=1S/C14H17ClN2O5S.C6H4ClNO3S/c1-7-16-8(10(15)23-7)9(11(18)19)17-22-14(5-6-14)12(20)21-13(2,3)4;1-2-8-3(5(7)12-2)4(9)6(10)11/h5-6H2,1-4H3,(H,18,19);1H3,(H,10,11)/b17-9-;
InChIKeyLEHMBBYWZOSZDU-WPTDRQDKSA-N
XLogP4.16
TPSA165.34 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.44
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[1-(2-methylpropoxycarbonyl)cyclopropyl]oxyiminoacetic acid
CID 170253081
CID 172959849
CID 172959849
(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-methyl-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetic acid
CID 21138942
2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-cyclopentyloxyiminoacetic acid
CID 91541160
CID 172954197
CID 172954197
2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-ethoxyiminoacetic acid
CID 54314875
CID 123926204
CID 123926204
(2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-phenylmethoxycarbonylcyclopentyl)oxyiminoacetic acid
CID 124638090
tert-butyl 1-methoxycyclopropane-1-carboxylate
CID 156662901
(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(4-phenylmethoxycarbonyloxan-4-yl)oxyiminoacetic acid
CID 89252693
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(/C(=N/OC2(C(=O)OC(C)(C)C)CC2)C(=O)O)c(Cl)s1.Cc1nc(C(=O)C(=O)O)c(Cl)s1.
What is the InChIKey of (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?
The InChIKey is LEHMBBYWZOSZDU-WPTDRQDKSA-N. The full InChI is InChI=1S/C14H17ClN2O5S.C6H4ClNO3S/c1-7-16-8(10(15)23-7)9(11(18)19)17-22-14(5-6-14)12(20)21-13(2,3)4;1-2-8-3(5(7)12-2)4(9)6(10)11/h5-6H2,1-4H3,(H,18,19);1H3,(H,10,11)/b17-9-;.
What are the key properties of (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?
(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 has a molecular weight of 566.44 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172935568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).