[(4R)-2-(7-nitro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate

C17H19N3O4S — CID 59543117

IUPAC[(4R)-2-(7-nitro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H]1CSC(c2cc3cccc([N+](=O)[O-])c3[nH]2)=N1
InChIInChI=1S/C17H19N3O4S/c1-17(2,3)16(21)24-8-11-9-25-15(18-11)12-7-10-5-4-6-13(20(22)23)14(10)19-12/h4-7,11,19H,8-9H2,1-3H3/t11-/m1/s1
InChIKeyZYMIZTZVSCVCJB-LLVKDONJSA-N
MW361.42 g/mol
LogP3.53
Rot. Bonds4

About [(4R)-2-(7-nitro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate

[(4R)-2-(7-nitro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate (PubChem CID 59543117) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is [(4R)-2-(7-nitro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4R)-2-(7-nitro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate
PubChem CID59543117
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name[(4R)-2-(7-nitro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H]1CSC(c2cc3cccc([N+](=O)[O-])c3[nH]2)=N1
InChIInChI=1S/C17H19N3O4S/c1-17(2,3)16(21)24-8-11-9-25-15(18-11)12-7-10-5-4-6-13(20(22)23)14(10)19-12/h4-7,11,19H,8-9H2,1-3H3/t11-/m1/s1
InChIKeyZYMIZTZVSCVCJB-LLVKDONJSA-N
XLogP3.53
TPSA97.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [(4R)-2-(7-nitro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4R)-2-(7-nitro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate (CID 59543117) is [(4R)-2-(7-nitro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4R)-2-(7-nitro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4R)-2-(7-nitro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@@H]1CSC(c2cc3cccc([N+](=O)[O-])c3[nH]2)=N1.
What is the InChIKey of [(4R)-2-(7-nitro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is ZYMIZTZVSCVCJB-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-17(2,3)16(21)24-8-11-9-25-15(18-11)12-7-10-5-4-6-13(20(22)23)14(10)19-12/h4-7,11,19H,8-9H2,1-3H3/t11-/m1/s1.
What are the key properties of [(4R)-2-(7-nitro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate?
[(4R)-2-(7-nitro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 361.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-(7-nitro-1H-indol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 59543117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).