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

C18H17FN4O4S2 — CID 162757410

IUPAC4-[4-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(NCC(=O)N(C)C)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C18H17FN4O4S2/c1-8-15(29-18(21-8)20-6-14(25)23(2)3)12-7-28-16(22-12)9-5-13(24)10(17(26)27)4-11(9)19/h4-5,7,24H,6H2,1-3H3,(H,20,21)(H,26,27)
InChIKeyCBRVYUNQRZEROR-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.29
Rot. Bonds6

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

4-[4-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 162757410) has the molecular formula C18H17FN4O4S2 and a molecular weight of 436.49 g/mol. Its IUPAC name is 4-[4-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
PubChem CID162757410
Molecular FormulaC18H17FN4O4S2
Molecular Weight436.49 g/mol
Exact Mass436.07
IUPAC Name4-[4-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(NCC(=O)N(C)C)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C18H17FN4O4S2/c1-8-15(29-18(21-8)20-6-14(25)23(2)3)12-7-28-16(22-12)9-5-13(24)10(17(26)27)4-11(9)19/h4-5,7,24H,6H2,1-3H3,(H,20,21)(H,26,27)
InChIKeyCBRVYUNQRZEROR-UHFFFAOYSA-N
XLogP3.29
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

US20230348450, Example 7
CID 162757174
US20230348450, Example 8
CID 162757213
US20230348450, Example 10
CID 162757345
US20230348450, Example 5
CID 162757366
US20230348450, Example 220
CID 162757025
US20230348450, Example 135
CID 162757036
US20230348450, Example 114
CID 162757067
US20230348450, Example 194
CID 162757076
US20230348450, Example 127
CID 162757082
US20230348450, Example 198
CID 162757089
US20230348450, Example 118
CID 162757100
US20230348450, Example 169
CID 162757104

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 4-[4-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid (CID 162757410) is 4-[4-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-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-[[2-(dimethylamino)-2-oxoethyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 4-[4-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid is Cc1nc(NCC(=O)N(C)C)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1.
What is the InChIKey of 4-[4-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is CBRVYUNQRZEROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O4S2/c1-8-15(29-18(21-8)20-6-14(25)23(2)3)12-7-28-16(22-12)9-5-13(24)10(17(26)27)4-11(9)19/h4-5,7,24H,6H2,1-3H3,(H,20,21)(H,26,27).
What are the key properties of 4-[4-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
4-[4-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 436.49 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[2-(dimethylamino)-2-oxoethyl]amino]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 162757410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).