(E)-4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine

C18H18BrN3O2S2 — CID 6904251

IUPAC(E)-4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESCOCC/N=c1\scc(-c2ccc(Br)s2)n1/N=C/c1ccc(OC)cc1
InChIInChI=1S/C18H18BrN3O2S2/c1-23-10-9-20-18-22(15(12-25-18)16-7-8-17(19)26-16)21-11-13-3-5-14(24-2)6-4-13/h3-8,11-12H,9-10H2,1-2H3/b20-18-,21-11+
InChIKeyHNNFUZSLNIIJJU-JZMJZRGMSA-N
MW452.40 g/mol
LogP4.48
Rot. Bonds7

About (E)-4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine

(E)-4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 6904251) has the molecular formula C18H18BrN3O2S2 and a molecular weight of 452.40 g/mol. Its IUPAC name is (E)-4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID6904251
Molecular FormulaC18H18BrN3O2S2
Molecular Weight452.40 g/mol
Exact Mass451.00
IUPAC Name(E)-4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESCOCC/N=c1\scc(-c2ccc(Br)s2)n1/N=C/c1ccc(OC)cc1
InChIInChI=1S/C18H18BrN3O2S2/c1-23-10-9-20-18-22(15(12-25-18)16-7-8-17(19)26-16)21-11-13-3-5-14(24-2)6-4-13/h3-8,11-12H,9-10H2,1-2H3/b20-18-,21-11+
InChIKeyHNNFUZSLNIIJJU-JZMJZRGMSA-N
XLogP4.48
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine (CID 6904251) is (E)-4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is COCC/N=c1\scc(-c2ccc(Br)s2)n1/N=C/c1ccc(OC)cc1.
What is the InChIKey of (E)-4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is HNNFUZSLNIIJJU-JZMJZRGMSA-N. The full InChI is InChI=1S/C18H18BrN3O2S2/c1-23-10-9-20-18-22(15(12-25-18)16-7-8-17(19)26-16)21-11-13-3-5-14(24-2)6-4-13/h3-8,11-12H,9-10H2,1-2H3/b20-18-,21-11+.
What are the key properties of (E)-4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine?
(E)-4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 452.40 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 6904251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).