ethyl 5-(1,3-benzothiazol-2-ylcarbamoylamino)-2,6-dimethylpyridine-3-carboxylate

C18H18N4O3S — CID 2384457

IUPACethyl 5-(1,3-benzothiazol-2-ylcarbamoylamino)-2,6-dimethylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)Nc2nc3ccccc3s2)c(C)nc1C
InChIInChI=1S/C18H18N4O3S/c1-4-25-16(23)12-9-14(11(3)19-10(12)2)20-17(24)22-18-21-13-7-5-6-8-15(13)26-18/h5-9H,4H2,1-3H3,(H2,20,21,22,24)
InChIKeyOYURMRFZJJNSMX-UHFFFAOYSA-N
MW370.43 g/mol
LogP4.13
Rot. Bonds4

About ethyl 5-(1,3-benzothiazol-2-ylcarbamoylamino)-2,6-dimethylpyridine-3-carboxylate

ethyl 5-(1,3-benzothiazol-2-ylcarbamoylamino)-2,6-dimethylpyridine-3-carboxylate (PubChem CID 2384457) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is ethyl 5-(1,3-benzothiazol-2-ylcarbamoylamino)-2,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,3-benzothiazol-2-ylcarbamoylamino)-2,6-dimethylpyridine-3-carboxylate
PubChem CID2384457
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Nameethyl 5-(1,3-benzothiazol-2-ylcarbamoylamino)-2,6-dimethylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)Nc2nc3ccccc3s2)c(C)nc1C
InChIInChI=1S/C18H18N4O3S/c1-4-25-16(23)12-9-14(11(3)19-10(12)2)20-17(24)22-18-21-13-7-5-6-8-15(13)26-18/h5-9H,4H2,1-3H3,(H2,20,21,22,24)
InChIKeyOYURMRFZJJNSMX-UHFFFAOYSA-N
XLogP4.13
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,3-benzothiazol-2-ylcarbamoylamino)-2,6-dimethylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-(1,3-benzothiazol-2-ylcarbamoylamino)-2,6-dimethylpyridine-3-carboxylate (CID 2384457) is ethyl 5-(1,3-benzothiazol-2-ylcarbamoylamino)-2,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-(1,3-benzothiazol-2-ylcarbamoylamino)-2,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-(1,3-benzothiazol-2-ylcarbamoylamino)-2,6-dimethylpyridine-3-carboxylate is CCOC(=O)c1cc(NC(=O)Nc2nc3ccccc3s2)c(C)nc1C.
What is the InChIKey of ethyl 5-(1,3-benzothiazol-2-ylcarbamoylamino)-2,6-dimethylpyridine-3-carboxylate?
The InChIKey is OYURMRFZJJNSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-4-25-16(23)12-9-14(11(3)19-10(12)2)20-17(24)22-18-21-13-7-5-6-8-15(13)26-18/h5-9H,4H2,1-3H3,(H2,20,21,22,24).
What are the key properties of ethyl 5-(1,3-benzothiazol-2-ylcarbamoylamino)-2,6-dimethylpyridine-3-carboxylate?
ethyl 5-(1,3-benzothiazol-2-ylcarbamoylamino)-2,6-dimethylpyridine-3-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,3-benzothiazol-2-ylcarbamoylamino)-2,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 2384457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).