methyl 2-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate

C14H14N2O4S2 — CID 2742379

IUPACmethyl 2-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate
SMILESCOC(=O)CSCCc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C14H14N2O4S2/c1-20-14(17)9-21-7-6-13-15-12(8-22-13)10-2-4-11(5-3-10)16(18)19/h2-5,8H,6-7,9H2,1H3
InChIKeyGWSBCTURRDVEQT-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.17
Rot. Bonds7

About methyl 2-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate

methyl 2-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate (PubChem CID 2742379) has the molecular formula C14H14N2O4S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl 2-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate
PubChem CID2742379
Molecular FormulaC14H14N2O4S2
Molecular Weight338.41 g/mol
Exact Mass338.04
IUPAC Namemethyl 2-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate
SMILESCOC(=O)CSCCc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C14H14N2O4S2/c1-20-14(17)9-21-7-6-13-15-12(8-22-13)10-2-4-11(5-3-10)16(18)19/h2-5,8H,6-7,9H2,1H3
InChIKeyGWSBCTURRDVEQT-UHFFFAOYSA-N
XLogP3.17
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 methyl 2-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate?
The IUPAC name of methyl 2-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate (CID 2742379) is methyl 2-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate?
The canonical SMILES for methyl 2-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate is COC(=O)CSCCc1nc(-c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of methyl 2-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate?
The InChIKey is GWSBCTURRDVEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S2/c1-20-14(17)9-21-7-6-13-15-12(8-22-13)10-2-4-11(5-3-10)16(18)19/h2-5,8H,6-7,9H2,1H3.
What are the key properties of methyl 2-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate?
methyl 2-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate has a molecular weight of 338.41 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate is sourced from PubChem (CID 2742379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).