2-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide

C16H19BrN2O3S — CID 46947866

IUPAC2-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2csc(Br)n2)cc1OCC
InChIInChI=1S/C16H19BrN2O3S/c1-3-21-13-6-5-11(9-14(13)22-4-2)7-8-18-15(20)12-10-23-16(17)19-12/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,20)
InChIKeyGITVQJQAWDNUTP-UHFFFAOYSA-N
MW399.31 g/mol
LogP3.68
Rot. Bonds8

About 2-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide

2-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 46947866) has the molecular formula C16H19BrN2O3S and a molecular weight of 399.31 g/mol. Its IUPAC name is 2-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID46947866
Molecular FormulaC16H19BrN2O3S
Molecular Weight399.31 g/mol
Exact Mass398.03
IUPAC Name2-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2csc(Br)n2)cc1OCC
InChIInChI=1S/C16H19BrN2O3S/c1-3-21-13-6-5-11(9-14(13)22-4-2)7-8-18-15(20)12-10-23-16(17)19-12/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,20)
InChIKeyGITVQJQAWDNUTP-UHFFFAOYSA-N
XLogP3.68
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide (CID 46947866) is 2-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide is CCOc1ccc(CCNC(=O)c2csc(Br)n2)cc1OCC.
What is the InChIKey of 2-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is GITVQJQAWDNUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O3S/c1-3-21-13-6-5-11(9-14(13)22-4-2)7-8-18-15(20)12-10-23-16(17)19-12/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,20).
What are the key properties of 2-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?
2-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 399.31 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46947866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).