1-(4-chloro-3-methylphenyl)butyl propanoate;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,2-thiazole

C26H38ClNO2S — CID 176967855

IUPAC1-(4-chloro-3-methylphenyl)butyl propanoate;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,2-thiazole
SMILESC/C=C\C(=C/C)c1cc(C)sn1.CC.CCCC(OC(=O)CC)c1ccc(Cl)c(C)c1
InChIInChI=1S/C14H19ClO2.C10H13NS.C2H6/c1-4-6-13(17-14(16)5-2)11-7-8-12(15)10(3)9-11;1-4-6-9(5-2)10-7-8(3)12-11-10;1-2/h7-9,13H,4-6H2,1-3H3;4-7H,1-3H3;1-2H3/b;6-4-,9-5+;
InChIKeyFWYLBOJUWBOBLF-ZCVWDLRESA-N
MW464.12 g/mol
LogP8.90
Rot. Bonds7

About 1-(4-chloro-3-methylphenyl)butyl propanoate;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,2-thiazole

1-(4-chloro-3-methylphenyl)butyl propanoate;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,2-thiazole (PubChem CID 176967855) has the molecular formula C26H38ClNO2S and a molecular weight of 464.12 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)butyl propanoate;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,2-thiazole.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)butyl propanoate;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,2-thiazole
PubChem CID176967855
Molecular FormulaC26H38ClNO2S
Molecular Weight464.12 g/mol
Exact Mass463.23
IUPAC Name1-(4-chloro-3-methylphenyl)butyl propanoate;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,2-thiazole
SMILESC/C=C\C(=C/C)c1cc(C)sn1.CC.CCCC(OC(=O)CC)c1ccc(Cl)c(C)c1
InChIInChI=1S/C14H19ClO2.C10H13NS.C2H6/c1-4-6-13(17-14(16)5-2)11-7-8-12(15)10(3)9-11;1-4-6-9(5-2)10-7-8(3)12-11-10;1-2/h7-9,13H,4-6H2,1-3H3;4-7H,1-3H3;1-2H3/b;6-4-,9-5+;
InChIKeyFWYLBOJUWBOBLF-ZCVWDLRESA-N
XLogP8.90
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.12
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-chloro-3-methylphenyl)butyl propanoate;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,2-thiazole 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

[(1R)-1-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]ethyl] acetate
CID 44603814

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)butyl propanoate;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,2-thiazole?
The IUPAC name of 1-(4-chloro-3-methylphenyl)butyl propanoate;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,2-thiazole (CID 176967855) is 1-(4-chloro-3-methylphenyl)butyl propanoate;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,2-thiazole.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)butyl propanoate;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,2-thiazole?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)butyl propanoate;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,2-thiazole is C/C=C\C(=C/C)c1cc(C)sn1.CC.CCCC(OC(=O)CC)c1ccc(Cl)c(C)c1.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)butyl propanoate;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,2-thiazole?
The InChIKey is FWYLBOJUWBOBLF-ZCVWDLRESA-N. The full InChI is InChI=1S/C14H19ClO2.C10H13NS.C2H6/c1-4-6-13(17-14(16)5-2)11-7-8-12(15)10(3)9-11;1-4-6-9(5-2)10-7-8(3)12-11-10;1-2/h7-9,13H,4-6H2,1-3H3;4-7H,1-3H3;1-2H3/b;6-4-,9-5+;.
What are the key properties of 1-(4-chloro-3-methylphenyl)butyl propanoate;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,2-thiazole?
1-(4-chloro-3-methylphenyl)butyl propanoate;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,2-thiazole has a molecular weight of 464.12 g/mol, XLogP of 8.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)butyl propanoate;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-1,2-thiazole is sourced from PubChem (CID 176967855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).