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

C18H20ClN3O4S — CID 59542988

IUPAC[(4R)-2-[5-(chloromethyl)-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(c2cc3cc(CCl)cc([N+](=O)[O-])c3[nH]2)=N1
InChIInChI=1S/C18H20ClN3O4S/c1-18(2,3)17(23)26-8-12-9-27-16(20-12)13-6-11-4-10(7-19)5-14(22(24)25)15(11)21-13/h4-6,12,21H,7-9H2,1-3H3/t12-/m1/s1
InChIKeyRGHUHQXMXZDQFF-GFCCVEGCSA-N
MW409.90 g/mol
LogP4.27
Rot. Bonds5

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

[(4R)-2-[5-(chloromethyl)-7-nitro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate (PubChem CID 59542988) has the molecular formula C18H20ClN3O4S and a molecular weight of 409.90 g/mol. Its IUPAC name is [(4R)-2-[5-(chloromethyl)-7-nitro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4R)-2-[5-(chloromethyl)-7-nitro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate
PubChem CID59542988
Molecular FormulaC18H20ClN3O4S
Molecular Weight409.90 g/mol
Exact Mass409.09
IUPAC Name[(4R)-2-[5-(chloromethyl)-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(c2cc3cc(CCl)cc([N+](=O)[O-])c3[nH]2)=N1
InChIInChI=1S/C18H20ClN3O4S/c1-18(2,3)17(23)26-8-12-9-27-16(20-12)13-6-11-4-10(7-19)5-14(22(24)25)15(11)21-13/h4-6,12,21H,7-9H2,1-3H3/t12-/m1/s1
InChIKeyRGHUHQXMXZDQFF-GFCCVEGCSA-N
XLogP4.27
TPSA97.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[5-(chloromethyl)-7-nitro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4R)-2-[5-(chloromethyl)-7-nitro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate (CID 59542988) is [(4R)-2-[5-(chloromethyl)-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-[5-(chloromethyl)-7-nitro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4R)-2-[5-(chloromethyl)-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(c2cc3cc(CCl)cc([N+](=O)[O-])c3[nH]2)=N1.
What is the InChIKey of [(4R)-2-[5-(chloromethyl)-7-nitro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is RGHUHQXMXZDQFF-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20ClN3O4S/c1-18(2,3)17(23)26-8-12-9-27-16(20-12)13-6-11-4-10(7-19)5-14(22(24)25)15(11)21-13/h4-6,12,21H,7-9H2,1-3H3/t12-/m1/s1.
What are the key properties of [(4R)-2-[5-(chloromethyl)-7-nitro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate?
[(4R)-2-[5-(chloromethyl)-7-nitro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 409.90 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-[5-(chloromethyl)-7-nitro-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 59542988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).