2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid

C11H11BrN2O2S2 — CID 115424057

IUPAC2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(N(C)Cc2csc(Br)c2)nc1C(=O)O
InChIInChI=1S/C11H11BrN2O2S2/c1-6-9(10(15)16)13-11(18-6)14(2)4-7-3-8(12)17-5-7/h3,5H,4H2,1-2H3,(H,15,16)
InChIKeyVKYLQBALXXRPHM-UHFFFAOYSA-N
MW347.26 g/mol
LogP3.61
Rot. Bonds4

About 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid

2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 115424057) has the molecular formula C11H11BrN2O2S2 and a molecular weight of 347.26 g/mol. Its IUPAC name is 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID115424057
Molecular FormulaC11H11BrN2O2S2
Molecular Weight347.26 g/mol
Exact Mass345.94
IUPAC Name2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(N(C)Cc2csc(Br)c2)nc1C(=O)O
InChIInChI=1S/C11H11BrN2O2S2/c1-6-9(10(15)16)13-11(18-6)14(2)4-7-3-8(12)17-5-7/h3,5H,4H2,1-2H3,(H,15,16)
InChIKeyVKYLQBALXXRPHM-UHFFFAOYSA-N
XLogP3.61
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid (CID 115424057) is 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid is Cc1sc(N(C)Cc2csc(Br)c2)nc1C(=O)O.
What is the InChIKey of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is VKYLQBALXXRPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2S2/c1-6-9(10(15)16)13-11(18-6)14(2)4-7-3-8(12)17-5-7/h3,5H,4H2,1-2H3,(H,15,16).
What are the key properties of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid?
2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 347.26 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115424057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).