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

C21H22FN3O3S2 — CID 162757208

IUPAC4-[4-[2-[(cyclohexylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(CNC2CCCCC2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C21H22FN3O3S2/c1-11-19(30-18(24-11)9-23-12-5-3-2-4-6-12)16-10-29-20(25-16)13-8-17(26)14(21(27)28)7-15(13)22/h7-8,10,12,23,26H,2-6,9H2,1H3,(H,27,28)
InChIKeyUOVFYWHXHSRLNX-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.21
Rot. Bonds6

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

4-[4-[2-[(cyclohexylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 162757208) has the molecular formula C21H22FN3O3S2 and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-[4-[2-[(cyclohexylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[(cyclohexylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
PubChem CID162757208
Molecular FormulaC21H22FN3O3S2
Molecular Weight447.56 g/mol
Exact Mass447.11
IUPAC Name4-[4-[2-[(cyclohexylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(CNC2CCCCC2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C21H22FN3O3S2/c1-11-19(30-18(24-11)9-23-12-5-3-2-4-6-12)16-10-29-20(25-16)13-8-17(26)14(21(27)28)7-15(13)22/h7-8,10,12,23,26H,2-6,9H2,1H3,(H,27,28)
InChIKeyUOVFYWHXHSRLNX-UHFFFAOYSA-N
XLogP5.21
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(cyclohexylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 4-[4-[2-[(cyclohexylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid (CID 162757208) is 4-[4-[2-[(cyclohexylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[4-[2-[(cyclohexylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 4-[4-[2-[(cyclohexylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid is Cc1nc(CNC2CCCCC2)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1.
What is the InChIKey of 4-[4-[2-[(cyclohexylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is UOVFYWHXHSRLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S2/c1-11-19(30-18(24-11)9-23-12-5-3-2-4-6-12)16-10-29-20(25-16)13-8-17(26)14(21(27)28)7-15(13)22/h7-8,10,12,23,26H,2-6,9H2,1H3,(H,27,28).
What are the key properties of 4-[4-[2-[(cyclohexylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
4-[4-[2-[(cyclohexylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 447.56 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(cyclohexylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 162757208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).