methyl 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-1,3-thiazole-5-carboxylate

C16H14N4O7S — CID 18103777

IUPACmethyl 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)s1
InChIInChI=1S/C16H14N4O7S/c1-26-14(22)12-8-17-15(28-12)18-13(21)3-2-6-19-10-5-4-9(20(24)25)7-11(10)27-16(19)23/h4-5,7-8H,2-3,6H2,1H3,(H,17,18,21)
InChIKeyPONULWUHXYRNLX-UHFFFAOYSA-N
MW406.38 g/mol
LogP2.16
Rot. Bonds7

About methyl 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-1,3-thiazole-5-carboxylate

methyl 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-1,3-thiazole-5-carboxylate (PubChem CID 18103777) has the molecular formula C16H14N4O7S and a molecular weight of 406.38 g/mol. Its IUPAC name is methyl 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-1,3-thiazole-5-carboxylate
PubChem CID18103777
Molecular FormulaC16H14N4O7S
Molecular Weight406.38 g/mol
Exact Mass406.06
IUPAC Namemethyl 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)s1
InChIInChI=1S/C16H14N4O7S/c1-26-14(22)12-8-17-15(28-12)18-13(21)3-2-6-19-10-5-4-9(20(24)25)7-11(10)27-16(19)23/h4-5,7-8H,2-3,6H2,1H3,(H,17,18,21)
InChIKeyPONULWUHXYRNLX-UHFFFAOYSA-N
XLogP2.16
TPSA146.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

N-(5-methyl-1,3-thiazol-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 78813825
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1,3-thiazol-2-yl)butanamide
CID 9043748
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 27899380
N-(4-iodophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 29404497
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-quinolin-3-ylbutanamide
CID 22830906
N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119430855
N-(4-chloro-2-methylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 26702338
N-(4-imidazol-1-ylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 37193877
N-(3-fluorophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 27825104
methyl 2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 18103685
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylpyrazol-3-yl)butanamide
CID 55537149
N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 120505501

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-1,3-thiazole-5-carboxylate (CID 18103777) is methyl 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)s1.
What is the InChIKey of methyl 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is PONULWUHXYRNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O7S/c1-26-14(22)12-8-17-15(28-12)18-13(21)3-2-6-19-10-5-4-9(20(24)25)7-11(10)27-16(19)23/h4-5,7-8H,2-3,6H2,1H3,(H,17,18,21).
What are the key properties of methyl 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-1,3-thiazole-5-carboxylate?
methyl 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 406.38 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18103777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).