2-[(Z)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-methyl-1,3-thiazole-5-carboxamide

C14H13BrN2O2S — CID 99927097

IUPAC2-[(Z)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-methyl-1,3-thiazole-5-carboxamide
SMILESCNC(=O)c1cnc(/C=C\c2ccc(OC)c(Br)c2)s1
InChIInChI=1S/C14H13BrN2O2S/c1-16-14(18)12-8-17-13(20-12)6-4-9-3-5-11(19-2)10(15)7-9/h3-8H,1-2H3,(H,16,18)/b6-4-
InChIKeyKSRKNZLOAQCPAX-XQRVVYSFSA-N
MW353.24 g/mol
LogP3.44
Rot. Bonds4

About 2-[(Z)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-methyl-1,3-thiazole-5-carboxamide

2-[(Z)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-methyl-1,3-thiazole-5-carboxamide (PubChem CID 99927097) has the molecular formula C14H13BrN2O2S and a molecular weight of 353.24 g/mol. Its IUPAC name is 2-[(Z)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(Z)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-methyl-1,3-thiazole-5-carboxamide
PubChem CID99927097
Molecular FormulaC14H13BrN2O2S
Molecular Weight353.24 g/mol
Exact Mass351.99
IUPAC Name2-[(Z)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-methyl-1,3-thiazole-5-carboxamide
SMILESCNC(=O)c1cnc(/C=C\c2ccc(OC)c(Br)c2)s1
InChIInChI=1S/C14H13BrN2O2S/c1-16-14(18)12-8-17-13(20-12)6-4-9-3-5-11(19-2)10(15)7-9/h3-8H,1-2H3,(H,16,18)/b6-4-
InChIKeyKSRKNZLOAQCPAX-XQRVVYSFSA-N
XLogP3.44
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(Z)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-methyl-1,3-thiazole-5-carboxamide (CID 99927097) is 2-[(Z)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(Z)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(Z)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-methyl-1,3-thiazole-5-carboxamide is CNC(=O)c1cnc(/C=C\c2ccc(OC)c(Br)c2)s1.
What is the InChIKey of 2-[(Z)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is KSRKNZLOAQCPAX-XQRVVYSFSA-N. The full InChI is InChI=1S/C14H13BrN2O2S/c1-16-14(18)12-8-17-13(20-12)6-4-9-3-5-11(19-2)10(15)7-9/h3-8H,1-2H3,(H,16,18)/b6-4-.
What are the key properties of 2-[(Z)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-methyl-1,3-thiazole-5-carboxamide?
2-[(Z)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 353.24 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 99927097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).