[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

C16H17N3O6S — CID 7954464

IUPAC[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1sc(C)nc1C
InChIInChI=1S/C16H17N3O6S/c1-8-14(26-10(3)17-8)16(21)25-9(2)15(20)18-12-7-11(19(22)23)5-6-13(12)24-4/h5-7,9H,1-4H3,(H,18,20)/t9-/m0/s1
InChIKeyJDUQULVDTQSZFC-VIFPVBQESA-N
MW379.39 g/mol
LogP2.86
Rot. Bonds6

About [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 7954464) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID7954464
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC Name[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1sc(C)nc1C
InChIInChI=1S/C16H17N3O6S/c1-8-14(26-10(3)17-8)16(21)25-9(2)15(20)18-12-7-11(19(22)23)5-6-13(12)24-4/h5-7,9H,1-4H3,(H,18,20)/t9-/m0/s1
InChIKeyJDUQULVDTQSZFC-VIFPVBQESA-N
XLogP2.86
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 41380552
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 40608321
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 2587142
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3630561
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8508133
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510728
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2591165
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954721
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 92510401
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702405
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515081

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (CID 7954464) is [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1sc(C)nc1C.
What is the InChIKey of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is JDUQULVDTQSZFC-VIFPVBQESA-N. The full InChI is InChI=1S/C16H17N3O6S/c1-8-14(26-10(3)17-8)16(21)25-9(2)15(20)18-12-7-11(19(22)23)5-6-13(12)24-4/h5-7,9H,1-4H3,(H,18,20)/t9-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 379.39 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 7954464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).