3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]benzamide

C19H11Cl2F3N6OS — CID 44569738

IUPAC3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1cc(Cl)c(Nc2nc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3s2)c(Cl)c1
InChIInChI=1S/C19H11Cl2F3N6OS/c20-11-5-8(15(25)31)6-12(21)13(11)29-18-30-14-16(26-7-27-17(14)32-18)28-10-3-1-9(2-4-10)19(22,23)24/h1-7H,(H2,25,31)(H,29,30)(H,26,27,28)
InChIKeyMCEYIWVXPLTWDF-UHFFFAOYSA-N
MW499.31 g/mol
LogP6.00
Rot. Bonds5

About 3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]benzamide

3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 44569738) has the molecular formula C19H11Cl2F3N6OS and a molecular weight of 499.31 g/mol. Its IUPAC name is 3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]benzamide
PubChem CID44569738
Molecular FormulaC19H11Cl2F3N6OS
Molecular Weight499.31 g/mol
Exact Mass498.00
IUPAC Name3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1cc(Cl)c(Nc2nc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3s2)c(Cl)c1
InChIInChI=1S/C19H11Cl2F3N6OS/c20-11-5-8(15(25)31)6-12(21)13(11)29-18-30-14-16(26-7-27-17(14)32-18)28-10-3-1-9(2-4-10)19(22,23)24/h1-7H,(H2,25,31)(H,29,30)(H,26,27,28)
InChIKeyMCEYIWVXPLTWDF-UHFFFAOYSA-N
XLogP6.00
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.31
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]benzamide (CID 44569738) is 3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]benzamide is NC(=O)c1cc(Cl)c(Nc2nc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3s2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is MCEYIWVXPLTWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2F3N6OS/c20-11-5-8(15(25)31)6-12(21)13(11)29-18-30-14-16(26-7-27-17(14)32-18)28-10-3-1-9(2-4-10)19(22,23)24/h1-7H,(H2,25,31)(H,29,30)(H,26,27,28).
What are the key properties of 3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]benzamide?
3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 499.31 g/mol, XLogP of 6.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[[7-[4-(trifluoromethyl)anilino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 44569738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).