ethyl 4-(benzylamino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate

C18H17N3O2S — CID 90643511

IUPACethyl 4-(benzylamino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccncc2)nc1NCc1ccccc1
InChIInChI=1S/C18H17N3O2S/c1-2-23-18(22)15-16(20-12-13-6-4-3-5-7-13)21-17(24-15)14-8-10-19-11-9-14/h3-11,20H,2,12H2,1H3
InChIKeyXRSWSSNZQYDRPA-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.99
Rot. Bonds6

About ethyl 4-(benzylamino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate

ethyl 4-(benzylamino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate (PubChem CID 90643511) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is ethyl 4-(benzylamino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzylamino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate
PubChem CID90643511
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Nameethyl 4-(benzylamino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccncc2)nc1NCc1ccccc1
InChIInChI=1S/C18H17N3O2S/c1-2-23-18(22)15-16(20-12-13-6-4-3-5-7-13)21-17(24-15)14-8-10-19-11-9-14/h3-11,20H,2,12H2,1H3
InChIKeyXRSWSSNZQYDRPA-UHFFFAOYSA-N
XLogP3.99
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzylamino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-(benzylamino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate (CID 90643511) is ethyl 4-(benzylamino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(benzylamino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-(benzylamino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccncc2)nc1NCc1ccccc1.
What is the InChIKey of ethyl 4-(benzylamino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate?
The InChIKey is XRSWSSNZQYDRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-2-23-18(22)15-16(20-12-13-6-4-3-5-7-13)21-17(24-15)14-8-10-19-11-9-14/h3-11,20H,2,12H2,1H3.
What are the key properties of ethyl 4-(benzylamino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate?
ethyl 4-(benzylamino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate has a molecular weight of 339.42 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzylamino)-2-pyridin-4-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 90643511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).