[[2-[4-cyano-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinate

C21H15F4N4O3S2- — CID 174914852

IUPAC[[2-[4-cyano-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinate
SMILESCc1sc(N(Cc2ccc(F)c(C(F)(F)F)c2)c2ccc(C#N)cc2)nc1C(=O)NCS(=O)[O-]
InChIInChI=1S/C21H16F4N4O3S2/c1-12-18(19(30)27-11-34(31)32)28-20(33-12)29(15-5-2-13(9-26)3-6-15)10-14-4-7-17(22)16(8-14)21(23,24)25/h2-8H,10-11H2,1H3,(H,27,30)(H,31,32)/p-1
InChIKeyKODWSKWHGOKRPI-UHFFFAOYSA-M
MW511.50 g/mol
LogP4.39
Rot. Bonds7

About [[2-[4-cyano-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinate

[[2-[4-cyano-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinate (PubChem CID 174914852) has the molecular formula C21H15F4N4O3S2- and a molecular weight of 511.50 g/mol. Its IUPAC name is [[2-[4-cyano-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinate.

Molecular Properties

Compound Name[[2-[4-cyano-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinate
PubChem CID174914852
Molecular FormulaC21H15F4N4O3S2-
Molecular Weight511.50 g/mol
Exact Mass511.05
IUPAC Name[[2-[4-cyano-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinate
SMILESCc1sc(N(Cc2ccc(F)c(C(F)(F)F)c2)c2ccc(C#N)cc2)nc1C(=O)NCS(=O)[O-]
InChIInChI=1S/C21H16F4N4O3S2/c1-12-18(19(30)27-11-34(31)32)28-20(33-12)29(15-5-2-13(9-26)3-6-15)10-14-4-7-17(22)16(8-14)21(23,24)25/h2-8H,10-11H2,1H3,(H,27,30)(H,31,32)/p-1
InChIKeyKODWSKWHGOKRPI-UHFFFAOYSA-M
XLogP4.39
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[N-[(4-chloro-3-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfinyl-1,3-thiazole-4-carboxamide
CID 145326616
2-[N-[(3-chloro-4-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129236049
[[2-[4-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinic acid
CID 174914938
2-[4-cyano-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-N,5-dimethyl-1,3-thiazole-4-carboxamide
CID 155027761
2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 155027698
2-[4-cyano-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235503
2-[N-(1,3-benzodioxol-5-ylmethyl)-4-cyanoanilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 145326691
2-[4-cyano-N-[(4-cyanophenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235876
2-[4-cyano-N-[(2,3,5-trifluorophenyl)methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 145326794
4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 155027703
2-[4-cyano-N-[(3-propan-2-yloxyphenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235840
2-[4-cyano-N-(2-thiophen-2-ylethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129236062

Frequently Asked Questions

What is the IUPAC name of [[2-[4-cyano-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinate?
The IUPAC name of [[2-[4-cyano-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinate (CID 174914852) is [[2-[4-cyano-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinate.
What is the SMILES notation for [[2-[4-cyano-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinate?
The canonical SMILES for [[2-[4-cyano-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinate is Cc1sc(N(Cc2ccc(F)c(C(F)(F)F)c2)c2ccc(C#N)cc2)nc1C(=O)NCS(=O)[O-].
What is the InChIKey of [[2-[4-cyano-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinate?
The InChIKey is KODWSKWHGOKRPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16F4N4O3S2/c1-12-18(19(30)27-11-34(31)32)28-20(33-12)29(15-5-2-13(9-26)3-6-15)10-14-4-7-17(22)16(8-14)21(23,24)25/h2-8H,10-11H2,1H3,(H,27,30)(H,31,32)/p-1.
What are the key properties of [[2-[4-cyano-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinate?
[[2-[4-cyano-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinate has a molecular weight of 511.50 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[4-cyano-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinate is sourced from PubChem (CID 174914852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).