ethyl 2-[[[4-(1,3-thiazol-2-ylamino)benzoyl]amino]methyl]pyridine-3-carboxylate

C19H18N4O3S — CID 58137754

IUPACethyl 2-[[[4-(1,3-thiazol-2-ylamino)benzoyl]amino]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1CNC(=O)c1ccc(Nc2nccs2)cc1
InChIInChI=1S/C19H18N4O3S/c1-2-26-18(25)15-4-3-9-20-16(15)12-22-17(24)13-5-7-14(8-6-13)23-19-21-10-11-27-19/h3-11H,2,12H2,1H3,(H,21,23)(H,22,24)
InChIKeyFZMYLLDLGKHBJY-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.39
Rot. Bonds7

About ethyl 2-[[[4-(1,3-thiazol-2-ylamino)benzoyl]amino]methyl]pyridine-3-carboxylate

ethyl 2-[[[4-(1,3-thiazol-2-ylamino)benzoyl]amino]methyl]pyridine-3-carboxylate (PubChem CID 58137754) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is ethyl 2-[[[4-(1,3-thiazol-2-ylamino)benzoyl]amino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[4-(1,3-thiazol-2-ylamino)benzoyl]amino]methyl]pyridine-3-carboxylate
PubChem CID58137754
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Nameethyl 2-[[[4-(1,3-thiazol-2-ylamino)benzoyl]amino]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1CNC(=O)c1ccc(Nc2nccs2)cc1
InChIInChI=1S/C19H18N4O3S/c1-2-26-18(25)15-4-3-9-20-16(15)12-22-17(24)13-5-7-14(8-6-13)23-19-21-10-11-27-19/h3-11H,2,12H2,1H3,(H,21,23)(H,22,24)
InChIKeyFZMYLLDLGKHBJY-UHFFFAOYSA-N
XLogP3.39
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[4-(1,3-thiazol-2-ylamino)benzoyl]amino]methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[[[4-(1,3-thiazol-2-ylamino)benzoyl]amino]methyl]pyridine-3-carboxylate (CID 58137754) is ethyl 2-[[[4-(1,3-thiazol-2-ylamino)benzoyl]amino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[[[4-(1,3-thiazol-2-ylamino)benzoyl]amino]methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[[[4-(1,3-thiazol-2-ylamino)benzoyl]amino]methyl]pyridine-3-carboxylate is CCOC(=O)c1cccnc1CNC(=O)c1ccc(Nc2nccs2)cc1.
What is the InChIKey of ethyl 2-[[[4-(1,3-thiazol-2-ylamino)benzoyl]amino]methyl]pyridine-3-carboxylate?
The InChIKey is FZMYLLDLGKHBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-2-26-18(25)15-4-3-9-20-16(15)12-22-17(24)13-5-7-14(8-6-13)23-19-21-10-11-27-19/h3-11H,2,12H2,1H3,(H,21,23)(H,22,24).
What are the key properties of ethyl 2-[[[4-(1,3-thiazol-2-ylamino)benzoyl]amino]methyl]pyridine-3-carboxylate?
ethyl 2-[[[4-(1,3-thiazol-2-ylamino)benzoyl]amino]methyl]pyridine-3-carboxylate has a molecular weight of 382.45 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[4-(1,3-thiazol-2-ylamino)benzoyl]amino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 58137754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).