4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid

C16H13FN2O3S2 — CID 162757020

IUPAC4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(CN)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)c1
InChIInChI=1S/C16H13FN2O3S2/c1-7-15(24-14(5-18)19-7)8-2-13(23-6-8)9-4-12(20)10(16(21)22)3-11(9)17/h2-4,6,20H,5,18H2,1H3,(H,21,22)
InChIKeyLTFYIKCFXRLHIF-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.85
Rot. Bonds4

About 4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid

4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 162757020) has the molecular formula C16H13FN2O3S2 and a molecular weight of 364.42 g/mol. Its IUPAC name is 4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid
PubChem CID162757020
Molecular FormulaC16H13FN2O3S2
Molecular Weight364.42 g/mol
Exact Mass364.04
IUPAC Name4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(CN)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)c1
InChIInChI=1S/C16H13FN2O3S2/c1-7-15(24-14(5-18)19-7)8-2-13(23-6-8)9-4-12(20)10(16(21)22)3-11(9)17/h2-4,6,20H,5,18H2,1H3,(H,21,22)
InChIKeyLTFYIKCFXRLHIF-UHFFFAOYSA-N
XLogP3.85
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid with MolForge

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Related Compounds

US20230348450, Example 10
CID 162757345
US20230348450, Example 5
CID 162757366
US20230348450, Example 220
CID 162757025
US20230348450, Example 255
CID 162757035
US20230348450, Example 135
CID 162757036
US20230348450, Example 233
CID 162757054
US20230348450, Example 254
CID 162757098
US20230348450, Example 169
CID 162757104
US20230348450, Example 141
CID 162757148
US20230348450, Example 202
CID 162757151
US20230348450, Example 232
CID 162757160
US20230348450, Example 124
CID 162757171

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid (CID 162757020) is 4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid is Cc1nc(CN)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)c1.
What is the InChIKey of 4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is LTFYIKCFXRLHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3S2/c1-7-15(24-14(5-18)19-7)8-2-13(23-6-8)9-4-12(20)10(16(21)22)3-11(9)17/h2-4,6,20H,5,18H2,1H3,(H,21,22).
What are the key properties of 4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid?
4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 364.42 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(aminomethyl)-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 162757020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).