2-(4-ethoxy-3-methoxyphenyl)-4-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole

C17H19N5O2S2 — CID 55996511

IUPAC2-(4-ethoxy-3-methoxyphenyl)-4-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole
SMILESC=CCn1nnnc1SCc1csc(-c2ccc(OCC)c(OC)c2)n1
InChIInChI=1S/C17H19N5O2S2/c1-4-8-22-17(19-20-21-22)26-11-13-10-25-16(18-13)12-6-7-14(24-5-2)15(9-12)23-3/h4,6-7,9-10H,1,5,8,11H2,2-3H3
InChIKeyRNDCFMPHYYLZBF-UHFFFAOYSA-N
MW389.51 g/mol
LogP3.68
Rot. Bonds9

About 2-(4-ethoxy-3-methoxyphenyl)-4-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole

2-(4-ethoxy-3-methoxyphenyl)-4-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole (PubChem CID 55996511) has the molecular formula C17H19N5O2S2 and a molecular weight of 389.51 g/mol. Its IUPAC name is 2-(4-ethoxy-3-methoxyphenyl)-4-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(4-ethoxy-3-methoxyphenyl)-4-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole
PubChem CID55996511
Molecular FormulaC17H19N5O2S2
Molecular Weight389.51 g/mol
Exact Mass389.10
IUPAC Name2-(4-ethoxy-3-methoxyphenyl)-4-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole
SMILESC=CCn1nnnc1SCc1csc(-c2ccc(OCC)c(OC)c2)n1
InChIInChI=1S/C17H19N5O2S2/c1-4-8-22-17(19-20-21-22)26-11-13-10-25-16(18-13)12-6-7-14(24-5-2)15(9-12)23-3/h4,6-7,9-10H,1,5,8,11H2,2-3H3
InChIKeyRNDCFMPHYYLZBF-UHFFFAOYSA-N
XLogP3.68
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 31280363
3-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 112786114
2-(4-ethoxy-3-methoxyphenyl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 37061583
1-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 30050974
2-(4-ethoxy-3-methoxyphenyl)-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 16511439
2-(4-chlorophenyl)-5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 30051927
4-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
CID 16539520
2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 16603650
2-(4-ethoxy-3-methoxyphenyl)-4-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 55518748
2-(4-methoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 31103068
4-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19731044
2-[2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 20985054

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3-methoxyphenyl)-4-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(4-ethoxy-3-methoxyphenyl)-4-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole (CID 55996511) is 2-(4-ethoxy-3-methoxyphenyl)-4-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(4-ethoxy-3-methoxyphenyl)-4-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(4-ethoxy-3-methoxyphenyl)-4-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole is C=CCn1nnnc1SCc1csc(-c2ccc(OCC)c(OC)c2)n1.
What is the InChIKey of 2-(4-ethoxy-3-methoxyphenyl)-4-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole?
The InChIKey is RNDCFMPHYYLZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S2/c1-4-8-22-17(19-20-21-22)26-11-13-10-25-16(18-13)12-6-7-14(24-5-2)15(9-12)23-3/h4,6-7,9-10H,1,5,8,11H2,2-3H3.
What are the key properties of 2-(4-ethoxy-3-methoxyphenyl)-4-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole?
2-(4-ethoxy-3-methoxyphenyl)-4-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole has a molecular weight of 389.51 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-3-methoxyphenyl)-4-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 55996511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).