N,N-diethyl-4-[(4Z)-5-oxo-4-(thiophen-2-ylmethylidene)-1,3-oxazol-2-yl]benzenesulfonamide

C18H18N2O4S2 — CID 9313570

IUPACN,N-diethyl-4-[(4Z)-5-oxo-4-(thiophen-2-ylmethylidene)-1,3-oxazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C2=N/C(=C\c3cccs3)C(=O)O2)cc1
InChIInChI=1S/C18H18N2O4S2/c1-3-20(4-2)26(22,23)15-9-7-13(8-10-15)17-19-16(18(21)24-17)12-14-6-5-11-25-14/h5-12H,3-4H2,1-2H3/b16-12-
InChIKeySEIXQDXKIWNCQB-VBKFSLOCSA-N
MW390.49 g/mol
LogP3.12
Rot. Bonds6

About N,N-diethyl-4-[(4Z)-5-oxo-4-(thiophen-2-ylmethylidene)-1,3-oxazol-2-yl]benzenesulfonamide

N,N-diethyl-4-[(4Z)-5-oxo-4-(thiophen-2-ylmethylidene)-1,3-oxazol-2-yl]benzenesulfonamide (PubChem CID 9313570) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is N,N-diethyl-4-[(4Z)-5-oxo-4-(thiophen-2-ylmethylidene)-1,3-oxazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(4Z)-5-oxo-4-(thiophen-2-ylmethylidene)-1,3-oxazol-2-yl]benzenesulfonamide
PubChem CID9313570
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC NameN,N-diethyl-4-[(4Z)-5-oxo-4-(thiophen-2-ylmethylidene)-1,3-oxazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C2=N/C(=C\c3cccs3)C(=O)O2)cc1
InChIInChI=1S/C18H18N2O4S2/c1-3-20(4-2)26(22,23)15-9-7-13(8-10-15)17-19-16(18(21)24-17)12-14-6-5-11-25-14/h5-12H,3-4H2,1-2H3/b16-12-
InChIKeySEIXQDXKIWNCQB-VBKFSLOCSA-N
XLogP3.12
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(4Z)-5-oxo-4-(thiophen-2-ylmethylidene)-1,3-oxazol-2-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(4Z)-5-oxo-4-(thiophen-2-ylmethylidene)-1,3-oxazol-2-yl]benzenesulfonamide (CID 9313570) is N,N-diethyl-4-[(4Z)-5-oxo-4-(thiophen-2-ylmethylidene)-1,3-oxazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(4Z)-5-oxo-4-(thiophen-2-ylmethylidene)-1,3-oxazol-2-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(4Z)-5-oxo-4-(thiophen-2-ylmethylidene)-1,3-oxazol-2-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C2=N/C(=C\c3cccs3)C(=O)O2)cc1.
What is the InChIKey of N,N-diethyl-4-[(4Z)-5-oxo-4-(thiophen-2-ylmethylidene)-1,3-oxazol-2-yl]benzenesulfonamide?
The InChIKey is SEIXQDXKIWNCQB-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c1-3-20(4-2)26(22,23)15-9-7-13(8-10-15)17-19-16(18(21)24-17)12-14-6-5-11-25-14/h5-12H,3-4H2,1-2H3/b16-12-.
What are the key properties of N,N-diethyl-4-[(4Z)-5-oxo-4-(thiophen-2-ylmethylidene)-1,3-oxazol-2-yl]benzenesulfonamide?
N,N-diethyl-4-[(4Z)-5-oxo-4-(thiophen-2-ylmethylidene)-1,3-oxazol-2-yl]benzenesulfonamide has a molecular weight of 390.49 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(4Z)-5-oxo-4-(thiophen-2-ylmethylidene)-1,3-oxazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 9313570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).