3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(6-methyl-3-pyridinyl)benzoic acid

C17H15N3O4S2 — CID 130358206

IUPAC3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(6-methyl-3-pyridinyl)benzoic acid
SMILESCc1ccc(-c2cc(C(=O)O)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1
InChIInChI=1S/C17H15N3O4S2/c1-10-2-3-11(8-19-10)12-4-13(17(21)22)6-14(5-12)26(23,24)16-9-20-15(7-18)25-16/h2-6,8-9H,7,18H2,1H3,(H,21,22)
InChIKeyBBNLOKMEQFBBPE-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.50
Rot. Bonds5

About 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(6-methyl-3-pyridinyl)benzoic acid

3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(6-methyl-3-pyridinyl)benzoic acid (PubChem CID 130358206) has the molecular formula C17H15N3O4S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(6-methyl-3-pyridinyl)benzoic acid.

Molecular Properties

Compound Name3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(6-methyl-3-pyridinyl)benzoic acid
PubChem CID130358206
Molecular FormulaC17H15N3O4S2
Molecular Weight389.46 g/mol
Exact Mass389.05
IUPAC Name3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(6-methyl-3-pyridinyl)benzoic acid
SMILESCc1ccc(-c2cc(C(=O)O)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1
InChIInChI=1S/C17H15N3O4S2/c1-10-2-3-11(8-19-10)12-4-13(17(21)22)6-14(5-12)26(23,24)16-9-20-15(7-18)25-16/h2-6,8-9H,7,18H2,1H3,(H,21,22)
InChIKeyBBNLOKMEQFBBPE-UHFFFAOYSA-N
XLogP2.50
TPSA123.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(6-methyl-3-pyridinyl)benzoic acid?
The IUPAC name of 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(6-methyl-3-pyridinyl)benzoic acid (CID 130358206) is 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(6-methyl-3-pyridinyl)benzoic acid.
What is the SMILES notation for 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(6-methyl-3-pyridinyl)benzoic acid?
The canonical SMILES for 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(6-methyl-3-pyridinyl)benzoic acid is Cc1ccc(-c2cc(C(=O)O)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1.
What is the InChIKey of 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(6-methyl-3-pyridinyl)benzoic acid?
The InChIKey is BBNLOKMEQFBBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S2/c1-10-2-3-11(8-19-10)12-4-13(17(21)22)6-14(5-12)26(23,24)16-9-20-15(7-18)25-16/h2-6,8-9H,7,18H2,1H3,(H,21,22).
What are the key properties of 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(6-methyl-3-pyridinyl)benzoic acid?
3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(6-methyl-3-pyridinyl)benzoic acid has a molecular weight of 389.46 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-(6-methyl-3-pyridinyl)benzoic acid is sourced from PubChem (CID 130358206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).