ethyl 2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-1,3-thiazole-4-carboxylate

C14H13N3O5S2 — CID 72719870

IUPACethyl 2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NS(=O)(=O)Cc2noc3ccccc23)n1
InChIInChI=1S/C14H13N3O5S2/c1-2-21-13(18)10-7-23-14(15-10)17-24(19,20)8-11-9-5-3-4-6-12(9)22-16-11/h3-7H,2,8H2,1H3,(H,15,17)
InChIKeyVLHDDPOSHSRJMO-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.40
Rot. Bonds6

About ethyl 2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-1,3-thiazole-4-carboxylate

ethyl 2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-1,3-thiazole-4-carboxylate (PubChem CID 72719870) has the molecular formula C14H13N3O5S2 and a molecular weight of 367.41 g/mol. Its IUPAC name is ethyl 2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-1,3-thiazole-4-carboxylate
PubChem CID72719870
Molecular FormulaC14H13N3O5S2
Molecular Weight367.41 g/mol
Exact Mass367.03
IUPAC Nameethyl 2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NS(=O)(=O)Cc2noc3ccccc23)n1
InChIInChI=1S/C14H13N3O5S2/c1-2-21-13(18)10-7-23-14(15-10)17-24(19,20)8-11-9-5-3-4-6-12(9)22-16-11/h3-7H,2,8H2,1H3,(H,15,17)
InChIKeyVLHDDPOSHSRJMO-UHFFFAOYSA-N
XLogP2.40
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-1,3-thiazole-4-carboxylate (CID 72719870) is ethyl 2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NS(=O)(=O)Cc2noc3ccccc23)n1.
What is the InChIKey of ethyl 2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is VLHDDPOSHSRJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5S2/c1-2-21-13(18)10-7-23-14(15-10)17-24(19,20)8-11-9-5-3-4-6-12(9)22-16-11/h3-7H,2,8H2,1H3,(H,15,17).
What are the key properties of ethyl 2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-1,3-thiazole-4-carboxylate?
ethyl 2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2-benzoxazol-3-ylmethylsulfonylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 72719870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).