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

C21H21FN2O4S2 — CID 162757427

IUPAC4-[4-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(CNC(=O)C(C)(C)C)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)c1
InChIInChI=1S/C21H21FN2O4S2/c1-10-18(30-17(24-10)8-23-20(28)21(2,3)4)11-5-16(29-9-11)12-7-15(25)13(19(26)27)6-14(12)22/h5-7,9,25H,8H2,1-4H3,(H,23,28)(H,26,27)
InChIKeyNTTBGGQVBALXJZ-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.05
Rot. Bonds5

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

4-[4-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 162757427) has the molecular formula C21H21FN2O4S2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 4-[4-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid
PubChem CID162757427
Molecular FormulaC21H21FN2O4S2
Molecular Weight448.54 g/mol
Exact Mass448.09
IUPAC Name4-[4-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(CNC(=O)C(C)(C)C)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)c1
InChIInChI=1S/C21H21FN2O4S2/c1-10-18(30-17(24-10)8-23-20(28)21(2,3)4)11-5-16(29-9-11)12-7-15(25)13(19(26)27)6-14(12)22/h5-7,9,25H,8H2,1-4H3,(H,23,28)(H,26,27)
InChIKeyNTTBGGQVBALXJZ-UHFFFAOYSA-N
XLogP5.05
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-[2-[(2,2-dimethylpropanoylamino)methyl]-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 251
CID 162757020
US20230348450, Example 220
CID 162757025
US20230348450, Example 135
CID 162757036
US20230348450, Example 233
CID 162757054
US20230348450, Example 114
CID 162757067
US20230348450, Example 127
CID 162757082
US20230348450, Example 198
CID 162757089
US20230348450, Example 254
CID 162757098
US20230348450, Example 169
CID 162757104
US20230348450, Example 150
CID 162757135

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 4-[4-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid (CID 162757427) is 4-[4-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[4-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 4-[4-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid is Cc1nc(CNC(=O)C(C)(C)C)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)c1.
What is the InChIKey of 4-[4-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is NTTBGGQVBALXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S2/c1-10-18(30-17(24-10)8-23-20(28)21(2,3)4)11-5-16(29-9-11)12-7-15(25)13(19(26)27)6-14(12)22/h5-7,9,25H,8H2,1-4H3,(H,23,28)(H,26,27).
What are the key properties of 4-[4-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid?
4-[4-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 448.54 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]thiophen-2-yl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 162757427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).