[[5-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-1,3-thiazole-4-carbonyl]amino]methanesulfinate

C20H15F2N4O4S2- — CID 174914854

IUPAC[[5-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-1,3-thiazole-4-carbonyl]amino]methanesulfinate
SMILESN#Cc1ccc(N(Cc2cccc(OC(F)F)c2)c2scnc2C(=O)NCS(=O)[O-])cc1
InChIInChI=1S/C20H16F2N4O4S2/c21-20(22)30-16-3-1-2-14(8-16)10-26(15-6-4-13(9-23)5-7-15)19-17(24-11-31-19)18(27)25-12-32(28)29/h1-8,11,20H,10,12H2,(H,25,27)(H,28,29)/p-1
InChIKeyUVFWLRWGVXCZHT-UHFFFAOYSA-M
MW477.49 g/mol
LogP3.52
Rot. Bonds9

About [[5-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-1,3-thiazole-4-carbonyl]amino]methanesulfinate

[[5-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-1,3-thiazole-4-carbonyl]amino]methanesulfinate (PubChem CID 174914854) has the molecular formula C20H15F2N4O4S2- and a molecular weight of 477.49 g/mol. Its IUPAC name is [[5-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-1,3-thiazole-4-carbonyl]amino]methanesulfinate.

Molecular Properties

Compound Name[[5-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-1,3-thiazole-4-carbonyl]amino]methanesulfinate
PubChem CID174914854
Molecular FormulaC20H15F2N4O4S2-
Molecular Weight477.49 g/mol
Exact Mass477.05
IUPAC Name[[5-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-1,3-thiazole-4-carbonyl]amino]methanesulfinate
SMILESN#Cc1ccc(N(Cc2cccc(OC(F)F)c2)c2scnc2C(=O)NCS(=O)[O-])cc1
InChIInChI=1S/C20H16F2N4O4S2/c21-20(22)30-16-3-1-2-14(8-16)10-26(15-6-4-13(9-23)5-7-15)19-17(24-11-31-19)18(27)25-12-32(28)29/h1-8,11,20H,10,12H2,(H,25,27)(H,28,29)/p-1
InChIKeyUVFWLRWGVXCZHT-UHFFFAOYSA-M
XLogP3.52
TPSA118.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[5-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-1,3-thiazole-4-carbonyl]amino]methanesulfinate?
The IUPAC name of [[5-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-1,3-thiazole-4-carbonyl]amino]methanesulfinate (CID 174914854) is [[5-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-1,3-thiazole-4-carbonyl]amino]methanesulfinate.
What is the SMILES notation for [[5-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-1,3-thiazole-4-carbonyl]amino]methanesulfinate?
The canonical SMILES for [[5-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-1,3-thiazole-4-carbonyl]amino]methanesulfinate is N#Cc1ccc(N(Cc2cccc(OC(F)F)c2)c2scnc2C(=O)NCS(=O)[O-])cc1.
What is the InChIKey of [[5-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-1,3-thiazole-4-carbonyl]amino]methanesulfinate?
The InChIKey is UVFWLRWGVXCZHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16F2N4O4S2/c21-20(22)30-16-3-1-2-14(8-16)10-26(15-6-4-13(9-23)5-7-15)19-17(24-11-31-19)18(27)25-12-32(28)29/h1-8,11,20H,10,12H2,(H,25,27)(H,28,29)/p-1.
What are the key properties of [[5-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-1,3-thiazole-4-carbonyl]amino]methanesulfinate?
[[5-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-1,3-thiazole-4-carbonyl]amino]methanesulfinate has a molecular weight of 477.49 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[4-cyano-N-[[3-(difluoromethoxy)phenyl]methyl]anilino]-1,3-thiazole-4-carbonyl]amino]methanesulfinate is sourced from PubChem (CID 174914854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).