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

C17H19N5O2S2 — CID 154604202

IUPAC2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid
SMILESCSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)O)cc3s2)nc1
InChIInChI=1S/C17H19N5O2S2/c1-10(6-18-16-19-8-12(25-2)9-20-16)7-21-17-22-13-4-3-11(15(23)24)5-14(13)26-17/h3-5,8-10H,6-7H2,1-2H3,(H,21,22)(H,23,24)(H,18,19,20)/t10-/m0/s1
InChIKeyZRWHARKZCVACOV-JTQLQIEISA-N
MW389.51 g/mol
LogP3.67
Rot. Bonds8

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

2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 154604202) has the molecular formula C17H19N5O2S2 and a molecular weight of 389.51 g/mol. Its IUPAC name is 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid
PubChem CID154604202
Molecular FormulaC17H19N5O2S2
Molecular Weight389.51 g/mol
Exact Mass389.10
IUPAC Name2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid
SMILESCSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)O)cc3s2)nc1
InChIInChI=1S/C17H19N5O2S2/c1-10(6-18-16-19-8-12(25-2)9-20-16)7-21-17-22-13-4-3-11(15(23)24)5-14(13)26-17/h3-5,8-10H,6-7H2,1-2H3,(H,21,22)(H,23,24)(H,18,19,20)/t10-/m0/s1
InChIKeyZRWHARKZCVACOV-JTQLQIEISA-N
XLogP3.67
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid (CID 154604202) is 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid is CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)O)cc3s2)nc1.
What is the InChIKey of 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is ZRWHARKZCVACOV-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19N5O2S2/c1-10(6-18-16-19-8-12(25-2)9-20-16)7-21-17-22-13-4-3-11(15(23)24)5-14(13)26-17/h3-5,8-10H,6-7H2,1-2H3,(H,21,22)(H,23,24)(H,18,19,20)/t10-/m0/s1.
What are the key properties of 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid?
2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 389.51 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 154604202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).