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

C20H21FN4O5S2 — CID 162757067

IUPAC4-[4-[2-[[2-(dimethylamino)ethoxycarbonylamino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(CNC(=O)OCCN(C)C)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C20H21FN4O5S2/c1-10-17(32-16(23-10)8-22-20(29)30-5-4-25(2)3)14-9-31-18(24-14)11-7-15(26)12(19(27)28)6-13(11)21/h6-7,9,26H,4-5,8H2,1-3H3,(H,22,29)(H,27,28)
InChIKeyAVNHNVPCBRIRRP-UHFFFAOYSA-N
MW480.54 g/mol
LogP3.57
Rot. Bonds8

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

4-[4-[2-[[2-(dimethylamino)ethoxycarbonylamino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 162757067) has the molecular formula C20H21FN4O5S2 and a molecular weight of 480.54 g/mol. Its IUPAC name is 4-[4-[2-[[2-(dimethylamino)ethoxycarbonylamino]methyl]-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)ethoxycarbonylamino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
PubChem CID162757067
Molecular FormulaC20H21FN4O5S2
Molecular Weight480.54 g/mol
Exact Mass480.09
IUPAC Name4-[4-[2-[[2-(dimethylamino)ethoxycarbonylamino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESCc1nc(CNC(=O)OCCN(C)C)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1
InChIInChI=1S/C20H21FN4O5S2/c1-10-17(32-16(23-10)8-22-20(29)30-5-4-25(2)3)14-9-31-18(24-14)11-7-15(26)12(19(27)28)6-13(11)21/h6-7,9,26H,4-5,8H2,1-3H3,(H,22,29)(H,27,28)
InChIKeyAVNHNVPCBRIRRP-UHFFFAOYSA-N
XLogP3.57
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[2-(dimethylamino)ethoxycarbonylamino]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-[[2-(dimethylamino)ethoxycarbonylamino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid (CID 162757067) is 4-[4-[2-[[2-(dimethylamino)ethoxycarbonylamino]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-[[2-(dimethylamino)ethoxycarbonylamino]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-[[2-(dimethylamino)ethoxycarbonylamino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid is Cc1nc(CNC(=O)OCCN(C)C)sc1-c1csc(-c2cc(O)c(C(=O)O)cc2F)n1.
What is the InChIKey of 4-[4-[2-[[2-(dimethylamino)ethoxycarbonylamino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is AVNHNVPCBRIRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O5S2/c1-10-17(32-16(23-10)8-22-20(29)30-5-4-25(2)3)14-9-31-18(24-14)11-7-15(26)12(19(27)28)6-13(11)21/h6-7,9,26H,4-5,8H2,1-3H3,(H,22,29)(H,27,28).
What are the key properties of 4-[4-[2-[[2-(dimethylamino)ethoxycarbonylamino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid?
4-[4-[2-[[2-(dimethylamino)ethoxycarbonylamino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 480.54 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[2-(dimethylamino)ethoxycarbonylamino]methyl]-4-methyl-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 162757067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).