5-fluoro-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid

C17H18FN5O2S2 — CID 154996294

IUPAC5-fluoro-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid
SMILESCSc1cnc(NCC(C)CNc2nc3cc(F)c(C(=O)O)cc3s2)nc1
InChIInChI=1S/C17H18FN5O2S2/c1-9(5-19-16-20-7-10(26-2)8-21-16)6-22-17-23-13-4-12(18)11(15(24)25)3-14(13)27-17/h3-4,7-9H,5-6H2,1-2H3,(H,22,23)(H,24,25)(H,19,20,21)
InChIKeyAIESSGRHTNLPMF-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.81
Rot. Bonds8

About 5-fluoro-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid

5-fluoro-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 154996294) has the molecular formula C17H18FN5O2S2 and a molecular weight of 407.50 g/mol. Its IUPAC name is 5-fluoro-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid
PubChem CID154996294
Molecular FormulaC17H18FN5O2S2
Molecular Weight407.50 g/mol
Exact Mass407.09
IUPAC Name5-fluoro-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid
SMILESCSc1cnc(NCC(C)CNc2nc3cc(F)c(C(=O)O)cc3s2)nc1
InChIInChI=1S/C17H18FN5O2S2/c1-9(5-19-16-20-7-10(26-2)8-21-16)6-22-17-23-13-4-12(18)11(15(24)25)3-14(13)27-17/h3-4,7-9H,5-6H2,1-2H3,(H,22,23)(H,24,25)(H,19,20,21)
InChIKeyAIESSGRHTNLPMF-UHFFFAOYSA-N
XLogP3.81
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 5-fluoro-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid (CID 154996294) is 5-fluoro-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 5-fluoro-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 5-fluoro-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid is CSc1cnc(NCC(C)CNc2nc3cc(F)c(C(=O)O)cc3s2)nc1.
What is the InChIKey of 5-fluoro-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is AIESSGRHTNLPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2S2/c1-9(5-19-16-20-7-10(26-2)8-21-16)6-22-17-23-13-4-12(18)11(15(24)25)3-14(13)27-17/h3-4,7-9H,5-6H2,1-2H3,(H,22,23)(H,24,25)(H,19,20,21).
What are the key properties of 5-fluoro-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid?
5-fluoro-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 407.50 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 154996294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).