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

C15H16N3O4S- — CID 19775567

IUPAC2-[[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]amino]acetate
SMILESCCCc1nc(NCC(=O)[O-])sc1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N3O4S/c1-2-3-12-13(23-15(17-12)16-9-14(19)20)8-10-4-6-11(7-5-10)18(21)22/h4-7H,2-3,8-9H2,1H3,(H,16,17)(H,19,20)/p-1
InChIKeyDCXDCOSFGIYXEZ-UHFFFAOYSA-M
MW334.38 g/mol
LogP1.76
Rot. Bonds8

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

2-[[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]amino]acetate (PubChem CID 19775567) has the molecular formula C15H16N3O4S- and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]amino]acetate.

Molecular Properties

Compound Name2-[[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]amino]acetate
PubChem CID19775567
Molecular FormulaC15H16N3O4S-
Molecular Weight334.38 g/mol
Exact Mass334.09
IUPAC Name2-[[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]amino]acetate
SMILESCCCc1nc(NCC(=O)[O-])sc1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N3O4S/c1-2-3-12-13(23-15(17-12)16-9-14(19)20)8-10-4-6-11(7-5-10)18(21)22/h4-7H,2-3,8-9H2,1H3,(H,16,17)(H,19,20)/p-1
InChIKeyDCXDCOSFGIYXEZ-UHFFFAOYSA-M
XLogP1.76
TPSA108.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
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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Related Compounds

5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-amine
CID 19775545
methyl 2-[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]acetate
CID 19775556
4-butyl-2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole
CID 57231235
N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4,5-dihydro-1H-imidazole-2-carboxamide
CID 43836606
3-(5-methylfuran-2-yl)-N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 43837043
ethane;1-nitro-4-propylbenzene
CID 123575523
5-[(4-nitrophenyl)methyl]-4-pentyl-1,3-thiazole
CID 57285262
2-bromo-N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 43836480
N-[4-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43837061
N-[4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 1136032
N-[4-(4-bromophenyl)-5-propyl-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 1282398
[4-[[2-acetamido-4-[(Z)-2-(4-nitrophenyl)ethenyl]-1,3-thiazol-5-yl]methyl]phenyl]methanesulfinic acid
CID 175246160

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]amino]acetate?
The IUPAC name of 2-[[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]amino]acetate (CID 19775567) is 2-[[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]amino]acetate.
What is the SMILES notation for 2-[[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]amino]acetate?
The canonical SMILES for 2-[[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]amino]acetate is CCCc1nc(NCC(=O)[O-])sc1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]amino]acetate?
The InChIKey is DCXDCOSFGIYXEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17N3O4S/c1-2-3-12-13(23-15(17-12)16-9-14(19)20)8-10-4-6-11(7-5-10)18(21)22/h4-7H,2-3,8-9H2,1H3,(H,16,17)(H,19,20)/p-1.
What are the key properties of 2-[[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]amino]acetate?
2-[[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]amino]acetate has a molecular weight of 334.38 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-nitrophenyl)methyl]-4-propyl-1,3-thiazol-2-yl]amino]acetate is sourced from PubChem (CID 19775567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).