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

C10H9BrN2O2S2 — CID 115424900

IUPAC2-[(3-bromothiophen-2-yl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(NCc2sccc2Br)nc1C(=O)O
InChIInChI=1S/C10H9BrN2O2S2/c1-5-8(9(14)15)13-10(17-5)12-4-7-6(11)2-3-16-7/h2-3H,4H2,1H3,(H,12,13)(H,14,15)
InChIKeyRVTHLVHLGNWNNP-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.59
Rot. Bonds4

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

2-[(3-bromothiophen-2-yl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 115424900) has the molecular formula C10H9BrN2O2S2 and a molecular weight of 333.23 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID115424900
Molecular FormulaC10H9BrN2O2S2
Molecular Weight333.23 g/mol
Exact Mass331.93
IUPAC Name2-[(3-bromothiophen-2-yl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(NCc2sccc2Br)nc1C(=O)O
InChIInChI=1S/C10H9BrN2O2S2/c1-5-8(9(14)15)13-10(17-5)12-4-7-6(11)2-3-16-7/h2-3H,4H2,1H3,(H,12,13)(H,14,15)
InChIKeyRVTHLVHLGNWNNP-UHFFFAOYSA-N
XLogP3.59
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-Methyl-2-(thiophen-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid
CID 16641988
4-Methyl-2-[methyl(thiophen-2-ylmethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62764769
2-[(4-Bromothiophen-2-yl)methyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62766147
2-[(4-Bromothiophen-2-yl)methyl-methylamino]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62766148
2-[(4-Bromothiophen-2-yl)methyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 62766324
2-[(4-Bromothiophen-2-yl)methyl-methylamino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79392980
2-[[(3-Bromothiophen-2-yl)methylcarbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80479410
2-(Thiophen-2-ylmethylamino)-1,3-thiazole-4-carboxylic acid
CID 80567927
2-[(5-Methylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 80568147
2-[(4-Bromothiophen-2-yl)methyl-methylamino]-1,3-thiazole-4-carboxylic acid
CID 80569311
2-[(5-Bromothiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 80569463
2-[(4-Bromothiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 80569521

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(3-bromothiophen-2-yl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid (CID 115424900) is 2-[(3-bromothiophen-2-yl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid is Cc1sc(NCc2sccc2Br)nc1C(=O)O.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is RVTHLVHLGNWNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2S2/c1-5-8(9(14)15)13-10(17-5)12-4-7-6(11)2-3-16-7/h2-3H,4H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(3-bromothiophen-2-yl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid?
2-[(3-bromothiophen-2-yl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 333.23 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115424900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).