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

C14H18ClN3O5S — CID 91153201

IUPAC(2E)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-methylcyclopropyl)oxyiminoacetic acid
SMILESCC(C)(C)OC(=O)Nc1nc(/C(=N\OC2(C)CC2)C(=O)O)c(Cl)s1
InChIInChI=1S/C14H18ClN3O5S/c1-13(2,3)22-12(21)17-11-16-7(9(15)24-11)8(10(19)20)18-23-14(4)5-6-14/h5-6H2,1-4H3,(H,19,20)(H,16,17,21)/b18-8+
InChIKeyNKLOHLLCCABCMH-QGMBQPNBSA-N
MW375.83 g/mol
LogP3.50
Rot. Bonds5

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

(2E)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-methylcyclopropyl)oxyiminoacetic acid (PubChem CID 91153201) has the molecular formula C14H18ClN3O5S and a molecular weight of 375.83 g/mol. Its IUPAC name is (2E)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-methylcyclopropyl)oxyiminoacetic acid.

Molecular Properties

Compound Name(2E)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-methylcyclopropyl)oxyiminoacetic acid
PubChem CID91153201
Molecular FormulaC14H18ClN3O5S
Molecular Weight375.83 g/mol
Exact Mass375.07
IUPAC Name(2E)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-methylcyclopropyl)oxyiminoacetic acid
SMILESCC(C)(C)OC(=O)Nc1nc(/C(=N\OC2(C)CC2)C(=O)O)c(Cl)s1
InChIInChI=1S/C14H18ClN3O5S/c1-13(2,3)22-12(21)17-11-16-7(9(15)24-11)8(10(19)20)18-23-14(4)5-6-14/h5-6H2,1-4H3,(H,19,20)(H,16,17,21)/b18-8+
InChIKeyNKLOHLLCCABCMH-QGMBQPNBSA-N
XLogP3.50
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 53.50
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'}

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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
2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-cyclopentyloxyiminoacetic acid
CID 91541160
tert-butyl N-(5-chloro-4-oxaldehydoyl-1,3-thiazol-2-yl)carbamate
CID 89084735
(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
(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
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
(2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-phenylmethoxycarbonylcyclopentyl)oxyiminoacetic acid
CID 124638090
(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
(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(4-phenylmethoxycarbonyloxan-4-yl)oxyiminoacetic acid
CID 89252693
tert-butyl N-(3-chloro-1,2,4-thiadiazol-5-yl)carbamate
CID 67062698

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-methylcyclopropyl)oxyiminoacetic acid?
The IUPAC name of (2E)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-methylcyclopropyl)oxyiminoacetic acid (CID 91153201) is (2E)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-methylcyclopropyl)oxyiminoacetic acid.
What is the SMILES notation for (2E)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-methylcyclopropyl)oxyiminoacetic acid?
The canonical SMILES for (2E)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-methylcyclopropyl)oxyiminoacetic acid is CC(C)(C)OC(=O)Nc1nc(/C(=N\OC2(C)CC2)C(=O)O)c(Cl)s1.
What is the InChIKey of (2E)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-methylcyclopropyl)oxyiminoacetic acid?
The InChIKey is NKLOHLLCCABCMH-QGMBQPNBSA-N. The full InChI is InChI=1S/C14H18ClN3O5S/c1-13(2,3)22-12(21)17-11-16-7(9(15)24-11)8(10(19)20)18-23-14(4)5-6-14/h5-6H2,1-4H3,(H,19,20)(H,16,17,21)/b18-8+.
What are the key properties of (2E)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-methylcyclopropyl)oxyiminoacetic acid?
(2E)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-methylcyclopropyl)oxyiminoacetic acid has a molecular weight of 375.83 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-(1-methylcyclopropyl)oxyiminoacetic acid is sourced from PubChem (CID 91153201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).