1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid

C18H18N4O2S — CID 73052403

IUPAC1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cccc2sc(N3CC=CCC3)nc12
InChIInChI=1S/C18H18N4O2S/c1-12-10-14(17(23)24)20-22(12)11-13-6-5-7-15-16(13)19-18(25-15)21-8-3-2-4-9-21/h2-3,5-7,10H,4,8-9,11H2,1H3,(H,23,24)
InChIKeyITBHEDIUYBDMQP-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.31
Rot. Bonds4

About 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid

1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 73052403) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID73052403
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cccc2sc(N3CC=CCC3)nc12
InChIInChI=1S/C18H18N4O2S/c1-12-10-14(17(23)24)20-22(12)11-13-6-5-7-15-16(13)19-18(25-15)21-8-3-2-4-9-21/h2-3,5-7,10H,4,8-9,11H2,1H3,(H,23,24)
InChIKeyITBHEDIUYBDMQP-UHFFFAOYSA-N
XLogP3.31
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid (CID 73052403) is 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1Cc1cccc2sc(N3CC=CCC3)nc12.
What is the InChIKey of 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is ITBHEDIUYBDMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-12-10-14(17(23)24)20-22(12)11-13-6-5-7-15-16(13)19-18(25-15)21-8-3-2-4-9-21/h2-3,5-7,10H,4,8-9,11H2,1H3,(H,23,24).
What are the key properties of 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid?
1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 354.44 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 73052403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).