ethyl 5-acetyl-2-[(1-benzylpyrazol-4-yl)sulfonylamino]-1,3-thiazole-4-carboxylate

C18H18N4O5S2 — CID 100667915

IUPACethyl 5-acetyl-2-[(1-benzylpyrazol-4-yl)sulfonylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NS(=O)(=O)c2cnn(Cc3ccccc3)c2)sc1C(C)=O
InChIInChI=1S/C18H18N4O5S2/c1-3-27-17(24)15-16(12(2)23)28-18(20-15)21-29(25,26)14-9-19-22(11-14)10-13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3,(H,20,21)
InChIKeyZPCRPFKKCQQFOO-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.57
Rot. Bonds8

About ethyl 5-acetyl-2-[(1-benzylpyrazol-4-yl)sulfonylamino]-1,3-thiazole-4-carboxylate

ethyl 5-acetyl-2-[(1-benzylpyrazol-4-yl)sulfonylamino]-1,3-thiazole-4-carboxylate (PubChem CID 100667915) has the molecular formula C18H18N4O5S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[(1-benzylpyrazol-4-yl)sulfonylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[(1-benzylpyrazol-4-yl)sulfonylamino]-1,3-thiazole-4-carboxylate
PubChem CID100667915
Molecular FormulaC18H18N4O5S2
Molecular Weight434.50 g/mol
Exact Mass434.07
IUPAC Nameethyl 5-acetyl-2-[(1-benzylpyrazol-4-yl)sulfonylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NS(=O)(=O)c2cnn(Cc3ccccc3)c2)sc1C(C)=O
InChIInChI=1S/C18H18N4O5S2/c1-3-27-17(24)15-16(12(2)23)28-18(20-15)21-29(25,26)14-9-19-22(11-14)10-13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3,(H,20,21)
InChIKeyZPCRPFKKCQQFOO-UHFFFAOYSA-N
XLogP2.57
TPSA120.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[(1-benzylpyrazol-4-yl)sulfonylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[(1-benzylpyrazol-4-yl)sulfonylamino]-1,3-thiazole-4-carboxylate (CID 100667915) is ethyl 5-acetyl-2-[(1-benzylpyrazol-4-yl)sulfonylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[(1-benzylpyrazol-4-yl)sulfonylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[(1-benzylpyrazol-4-yl)sulfonylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(NS(=O)(=O)c2cnn(Cc3ccccc3)c2)sc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-2-[(1-benzylpyrazol-4-yl)sulfonylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is ZPCRPFKKCQQFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S2/c1-3-27-17(24)15-16(12(2)23)28-18(20-15)21-29(25,26)14-9-19-22(11-14)10-13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3,(H,20,21).
What are the key properties of ethyl 5-acetyl-2-[(1-benzylpyrazol-4-yl)sulfonylamino]-1,3-thiazole-4-carboxylate?
ethyl 5-acetyl-2-[(1-benzylpyrazol-4-yl)sulfonylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 434.50 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[(1-benzylpyrazol-4-yl)sulfonylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 100667915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).