ethane;ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

C21H25F3N6O4S2 — CID 142196634

IUPACethane;ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCC.CCOC(=O)c1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)cc(C(F)(F)F)n2)nc1C
InChIInChI=1S/C19H19F3N6O4S2.C2H6/c1-3-32-16(29)15-10(2)25-18(33-15)28-17-26-13(19(20,21)22)8-14(27-17)24-9-11-4-6-12(7-5-11)34(23,30)31;1-2/h4-8H,3,9H2,1-2H3,(H2,23,30,31)(H2,24,25,26,27,28);1-2H3
InChIKeyWGZMWZVMHCTBOM-UHFFFAOYSA-N
MW546.60 g/mol
LogP4.47
Rot. Bonds8

About ethane;ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

ethane;ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 142196634) has the molecular formula C21H25F3N6O4S2 and a molecular weight of 546.60 g/mol. Its IUPAC name is ethane;ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID142196634
Molecular FormulaC21H25F3N6O4S2
Molecular Weight546.60 g/mol
Exact Mass546.13
IUPAC Nameethane;ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCC.CCOC(=O)c1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)cc(C(F)(F)F)n2)nc1C
InChIInChI=1S/C19H19F3N6O4S2.C2H6/c1-3-32-16(29)15-10(2)25-18(33-15)28-17-26-13(19(20,21)22)8-14(27-17)24-9-11-4-6-12(7-5-11)34(23,30)31;1-2/h4-8H,3,9H2,1-2H3,(H2,23,30,31)(H2,24,25,26,27,28);1-2H3
InChIKeyWGZMWZVMHCTBOM-UHFFFAOYSA-N
XLogP4.47
TPSA149.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.60
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethane;ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 142196634) is ethane;ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethane;ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethane;ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is CC.CCOC(=O)c1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)cc(C(F)(F)F)n2)nc1C.
What is the InChIKey of ethane;ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is WGZMWZVMHCTBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O4S2.C2H6/c1-3-32-16(29)15-10(2)25-18(33-15)28-17-26-13(19(20,21)22)8-14(27-17)24-9-11-4-6-12(7-5-11)34(23,30)31;1-2/h4-8H,3,9H2,1-2H3,(H2,23,30,31)(H2,24,25,26,27,28);1-2H3.
What are the key properties of ethane;ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
ethane;ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 546.60 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-methyl-2-[[4-[(4-sulfamoylphenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 142196634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).