tert-butyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-thiazole-4-carboxylate

C19H18N4O5S — CID 129015459

IUPACtert-butyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1csc(-c2ccnc(NOc3ccccc3[N+](=O)[O-])c2)n1
InChIInChI=1S/C19H18N4O5S/c1-19(2,3)27-18(24)13-11-29-17(21-13)12-8-9-20-16(10-12)22-28-15-7-5-4-6-14(15)23(25)26/h4-11H,1-3H3,(H,20,22)
InChIKeyOZFGIWMDHGSSBB-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.47
Rot. Bonds6

About tert-butyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-thiazole-4-carboxylate

tert-butyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-thiazole-4-carboxylate (PubChem CID 129015459) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is tert-butyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-thiazole-4-carboxylate
PubChem CID129015459
Molecular FormulaC19H18N4O5S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC Nametert-butyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1csc(-c2ccnc(NOc3ccccc3[N+](=O)[O-])c2)n1
InChIInChI=1S/C19H18N4O5S/c1-19(2,3)27-18(24)13-11-29-17(21-13)12-8-9-20-16(10-12)22-28-15-7-5-4-6-14(15)23(25)26/h4-11H,1-3H3,(H,20,22)
InChIKeyOZFGIWMDHGSSBB-UHFFFAOYSA-N
XLogP4.47
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-oxazole-4-carboxylate
CID 129015457
tert-butyl 2-[2-[3-[2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]ethoxy]propyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate
CID 118641100
tert-butyl 2-[2-(3-methoxy-3-oxopropyl)-4-pyridinyl]-1,3-thiazole-4-carboxylate
CID 90431094
3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-2-pyridinyl]propanoic acid
CID 90431099
tert-butyl 2-[2-[3-(2-hydroxyethoxy)propyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate
CID 90431278
ethyl 2-(3-methyl-4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 53407355
tert-butyl 2-[2-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate
CID 90431275
1-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazol-4-yl]ethanone
CID 2746991
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1,3-thiazole-4-carboxylate
CID 170970267
N-[4-(2-nitrophenyl)-2-pyridinyl]acetamide
CID 167981545
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 46659561

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-thiazole-4-carboxylate (CID 129015459) is tert-butyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-thiazole-4-carboxylate is CC(C)(C)OC(=O)c1csc(-c2ccnc(NOc3ccccc3[N+](=O)[O-])c2)n1.
What is the InChIKey of tert-butyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-thiazole-4-carboxylate?
The InChIKey is OZFGIWMDHGSSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S/c1-19(2,3)27-18(24)13-11-29-17(21-13)12-8-9-20-16(10-12)22-28-15-7-5-4-6-14(15)23(25)26/h4-11H,1-3H3,(H,20,22).
What are the key properties of tert-butyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-thiazole-4-carboxylate?
tert-butyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-thiazole-4-carboxylate has a molecular weight of 414.44 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(2-nitrophenoxy)amino]-4-pyridinyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 129015459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).