tert-butyl N-[4-[(Z)-C-carbonochloridoyl-N-[1-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate

C18H28ClN3O6S — CID 155179392

IUPACtert-butyl N-[4-[(Z)-C-carbonochloridoyl-N-[1-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(/C(=N/OC(C)(C)C(O)OC(C)(C)C)C(=O)Cl)cs1
InChIInChI=1S/C18H28ClN3O6S/c1-16(2,3)26-13(24)18(7,8)28-22-11(12(19)23)10-9-29-14(20-10)21-15(25)27-17(4,5)6/h9,13,24H,1-8H3,(H,20,21,25)/b22-11-
InChIKeyRHKDSQHQRIKUEM-JJFYIABZSA-N
MW449.96 g/mol
LogP3.89
Rot. Bonds7

About tert-butyl N-[4-[(Z)-C-carbonochloridoyl-N-[1-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-[(Z)-C-carbonochloridoyl-N-[1-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 155179392) has the molecular formula C18H28ClN3O6S and a molecular weight of 449.96 g/mol. Its IUPAC name is tert-butyl N-[4-[(Z)-C-carbonochloridoyl-N-[1-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(Z)-C-carbonochloridoyl-N-[1-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate
PubChem CID155179392
Molecular FormulaC18H28ClN3O6S
Molecular Weight449.96 g/mol
Exact Mass449.14
IUPAC Nametert-butyl N-[4-[(Z)-C-carbonochloridoyl-N-[1-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(/C(=N/OC(C)(C)C(O)OC(C)(C)C)C(=O)Cl)cs1
InChIInChI=1S/C18H28ClN3O6S/c1-16(2,3)26-13(24)18(7,8)28-22-11(12(19)23)10-9-29-14(20-10)21-15(25)27-17(4,5)6/h9,13,24H,1-8H3,(H,20,21,25)/b22-11-
InChIKeyRHKDSQHQRIKUEM-JJFYIABZSA-N
XLogP3.89
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
CID 90693174
(2Z)-2-methoxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
CID 19067212
methyl (2Z)-2-acetyloxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetate
CID 11013321
3,3-dichloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]prop-2-enoic acid;hydrochloride
CID 88691310
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
CID 133058956
(2Z)-2-(1-butoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
CID 131977206
tert-butyl N-[4-(phenylcarbamoyl)-1,3-thiazol-2-yl]carbamate
CID 134297257
tert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate
CID 88680289
2-methyl-2-[(Z)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxo-2-[[(3S)-2-oxoazetidin-3-yl]amino]ethylidene]amino]oxypropanoic acid
CID 87512823
tert-butyl N-(4-propan-2-yl-1,3-thiazol-2-yl)carbamate
CID 65142790
(2E)-2-methoxyimino-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 10133855
tert-butyl 2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate
CID 142637269

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(Z)-C-carbonochloridoyl-N-[1-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[(Z)-C-carbonochloridoyl-N-[1-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate (CID 155179392) is tert-butyl N-[4-[(Z)-C-carbonochloridoyl-N-[1-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(Z)-C-carbonochloridoyl-N-[1-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(Z)-C-carbonochloridoyl-N-[1-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(C)(C)C(O)OC(C)(C)C)C(=O)Cl)cs1.
What is the InChIKey of tert-butyl N-[4-[(Z)-C-carbonochloridoyl-N-[1-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is RHKDSQHQRIKUEM-JJFYIABZSA-N. The full InChI is InChI=1S/C18H28ClN3O6S/c1-16(2,3)26-13(24)18(7,8)28-22-11(12(19)23)10-9-29-14(20-10)21-15(25)27-17(4,5)6/h9,13,24H,1-8H3,(H,20,21,25)/b22-11-.
What are the key properties of tert-butyl N-[4-[(Z)-C-carbonochloridoyl-N-[1-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-[(Z)-C-carbonochloridoyl-N-[1-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 449.96 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(Z)-C-carbonochloridoyl-N-[1-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxycarbonimidoyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 155179392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).