tert-butyl acetate;2-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylic acid

C20H29NO4S — CID 170970179

IUPACtert-butyl acetate;2-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESC/C=C\C(=C/C=C(\C)CC)c1nc(C(=O)O)cs1.CC(=O)OC(C)(C)C
InChIInChI=1S/C14H17NO2S.C6H12O2/c1-4-6-11(8-7-10(3)5-2)13-15-12(9-18-13)14(16)17;1-5(7)8-6(2,3)4/h4,6-9H,5H2,1-3H3,(H,16,17);1-4H3/b6-4-,10-7+,11-8+;
InChIKeyKPQBTABFIWEMRB-LFCJICSYSA-N
MW379.52 g/mol
LogP5.51
Rot. Bonds5

About tert-butyl acetate;2-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylic acid

tert-butyl acetate;2-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 170970179) has the molecular formula C20H29NO4S and a molecular weight of 379.52 g/mol. Its IUPAC name is tert-butyl acetate;2-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Nametert-butyl acetate;2-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID170970179
Molecular FormulaC20H29NO4S
Molecular Weight379.52 g/mol
Exact Mass379.18
IUPAC Nametert-butyl acetate;2-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESC/C=C\C(=C/C=C(\C)CC)c1nc(C(=O)O)cs1.CC(=O)OC(C)(C)C
InChIInChI=1S/C14H17NO2S.C6H12O2/c1-4-6-11(8-7-10(3)5-2)13-15-12(9-18-13)14(16)17;1-5(7)8-6(2,3)4/h4,6-9H,5H2,1-3H3,(H,16,17);1-4H3/b6-4-,10-7+,11-8+;
InChIKeyKPQBTABFIWEMRB-LFCJICSYSA-N
XLogP5.51
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.52
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl acetate;2-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 156580373
CID 156580373
CID 88851089
CID 88851089
CID 140590712
CID 140590712
CID 164022076
CID 164022076
CID 53426015
CID 53426015
CID 88486842
CID 88486842
CID 91404143
CID 91404143
CID 121349402
CID 121349402
CID 123472796
CID 123472796
CID 137550847
CID 137550847
CID 137550848
CID 137550848
CID 142225927
CID 142225927

Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;2-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of tert-butyl acetate;2-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylic acid (CID 170970179) is tert-butyl acetate;2-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for tert-butyl acetate;2-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for tert-butyl acetate;2-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylic acid is C/C=C\C(=C/C=C(\C)CC)c1nc(C(=O)O)cs1.CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl acetate;2-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KPQBTABFIWEMRB-LFCJICSYSA-N. The full InChI is InChI=1S/C14H17NO2S.C6H12O2/c1-4-6-11(8-7-10(3)5-2)13-15-12(9-18-13)14(16)17;1-5(7)8-6(2,3)4/h4,6-9H,5H2,1-3H3,(H,16,17);1-4H3/b6-4-,10-7+,11-8+;.
What are the key properties of tert-butyl acetate;2-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylic acid?
tert-butyl acetate;2-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 379.52 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate;2-[(2Z,4E,6E)-7-methylnona-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 170970179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).