methyl 3-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)-5-nitrobenzoate

C16H15N3O5S — CID 166383650

IUPACmethyl 3-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N2CCc3nc(C)sc3C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O5S/c1-9-17-13-3-4-18(8-14(13)25-9)15(20)10-5-11(16(21)24-2)7-12(6-10)19(22)23/h5-7H,3-4,8H2,1-2H3
InChIKeyIELQGBTXSUZSAO-UHFFFAOYSA-N
MW361.38 g/mol
LogP2.34
Rot. Bonds3

About methyl 3-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)-5-nitrobenzoate

methyl 3-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)-5-nitrobenzoate (PubChem CID 166383650) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is methyl 3-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)-5-nitrobenzoate
PubChem CID166383650
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Namemethyl 3-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N2CCc3nc(C)sc3C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O5S/c1-9-17-13-3-4-18(8-14(13)25-9)15(20)10-5-11(16(21)24-2)7-12(6-10)19(22)23/h5-7H,3-4,8H2,1-2H3
InChIKeyIELQGBTXSUZSAO-UHFFFAOYSA-N
XLogP2.34
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 3-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)-5-nitrobenzoate?
The IUPAC name of methyl 3-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)-5-nitrobenzoate (CID 166383650) is methyl 3-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 3-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)-5-nitrobenzoate?
The canonical SMILES for methyl 3-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)-5-nitrobenzoate is COC(=O)c1cc(C(=O)N2CCc3nc(C)sc3C2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)-5-nitrobenzoate?
The InChIKey is IELQGBTXSUZSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-9-17-13-3-4-18(8-14(13)25-9)15(20)10-5-11(16(21)24-2)7-12(6-10)19(22)23/h5-7H,3-4,8H2,1-2H3.
What are the key properties of methyl 3-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)-5-nitrobenzoate?
methyl 3-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)-5-nitrobenzoate has a molecular weight of 361.38 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl)-5-nitrobenzoate is sourced from PubChem (CID 166383650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).