2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]-1-benzofuran-3-carboxylic acid

C15H14N2O3S — CID 103243288

IUPAC2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]-1-benzofuran-3-carboxylic acid
SMILESCc1ncc(CNCc2oc3ccccc3c2C(=O)O)s1
InChIInChI=1S/C15H14N2O3S/c1-9-17-7-10(21-9)6-16-8-13-14(15(18)19)11-4-2-3-5-12(11)20-13/h2-5,7,16H,6,8H2,1H3,(H,18,19)
InChIKeyIZTBTBXBOWMJDQ-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.19
Rot. Bonds5

About 2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]-1-benzofuran-3-carboxylic acid

2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 103243288) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]-1-benzofuran-3-carboxylic acid
PubChem CID103243288
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]-1-benzofuran-3-carboxylic acid
SMILESCc1ncc(CNCc2oc3ccccc3c2C(=O)O)s1
InChIInChI=1S/C15H14N2O3S/c1-9-17-7-10(21-9)6-16-8-13-14(15(18)19)11-4-2-3-5-12(11)20-13/h2-5,7,16H,6,8H2,1H3,(H,18,19)
InChIKeyIZTBTBXBOWMJDQ-UHFFFAOYSA-N
XLogP3.19
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(pyridin-3-ylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103236288
2-[(3-methylsulfinylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103264990
2-[2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]phenyl]acetic acid
CID 115461723
2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103231163
2-[(3,3,3-trifluoropropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103250348
2-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103265358
2-[(3-methylsulfonylpropylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103242072
2-[(2,3,3-trimethylbutylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103262302
2-[(5-methylhexylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103260634
2-[(pent-4-ynylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 106222662
2-[(morpholin-4-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103261059
2-[(4-methylpentan-2-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103237666

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]-1-benzofuran-3-carboxylic acid (CID 103243288) is 2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]-1-benzofuran-3-carboxylic acid is Cc1ncc(CNCc2oc3ccccc3c2C(=O)O)s1.
What is the InChIKey of 2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is IZTBTBXBOWMJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-9-17-7-10(21-9)6-16-8-13-14(15(18)19)11-4-2-3-5-12(11)20-13/h2-5,7,16H,6,8H2,1H3,(H,18,19).
What are the key properties of 2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]-1-benzofuran-3-carboxylic acid?
2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 302.36 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 103243288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).