methyl 2-[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]acetate

C16H18N2O4S — CID 19775556

IUPACmethyl 2-[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]acetate
SMILESCCCc1nc(CC(=O)OC)sc1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O4S/c1-3-4-13-14(23-15(17-13)10-16(19)22-2)9-11-5-7-12(8-6-11)18(20)21/h5-8H,3-4,9-10H2,1-2H3
InChIKeyAULIHBPOTPIAPN-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.31
Rot. Bonds7

About methyl 2-[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]acetate

methyl 2-[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]acetate (PubChem CID 19775556) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is methyl 2-[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]acetate
PubChem CID19775556
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Namemethyl 2-[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]acetate
SMILESCCCc1nc(CC(=O)OC)sc1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O4S/c1-3-4-13-14(23-15(17-13)10-16(19)22-2)9-11-5-7-12(8-6-11)18(20)21/h5-8H,3-4,9-10H2,1-2H3
InChIKeyAULIHBPOTPIAPN-UHFFFAOYSA-N
XLogP3.31
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.31
H-Bond Donors ≤ 50
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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Related Compounds

2-[[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]amino]acetate
CID 19775567
5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-amine
CID 19775545
4-butyl-2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole
CID 57231235
methyl 2-[4-butanimidoyl-6-methyl-2-[(4-nitrophenyl)methyl]pyrimidin-5-yl]acetate
CID 174491447
N-methyl-1-[2-[(4-methylphenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methanamine
CID 114363582
methyl 3-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]propanoate
CID 107039821
methyl 2-[2-(4-nitrophenyl)ethylamino]acetate
CID 43519885
ethane;1-nitro-4-propylbenzene
CID 123575523
1-[2-[(4-fluorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114363402
[2-[(4-nitrophenyl)methyl]-4,6-bis(sulfanylmethyl)pyrimidin-5-yl] propanoate
CID 87142261
5-[(4-nitrophenyl)methyl]-4-pentyl-1,3-thiazole
CID 57285262
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]acetate?
The IUPAC name of methyl 2-[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]acetate (CID 19775556) is methyl 2-[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]acetate is CCCc1nc(CC(=O)OC)sc1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]acetate?
The InChIKey is AULIHBPOTPIAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-3-4-13-14(23-15(17-13)10-16(19)22-2)9-11-5-7-12(8-6-11)18(20)21/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of methyl 2-[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]acetate?
methyl 2-[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]acetate has a molecular weight of 334.40 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]acetate is sourced from PubChem (CID 19775556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).