N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide

C22H17F3N4O4S — CID 139233098

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
SMILESCCOc1ccc2nc(NC(=O)c3cccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)c3)sc2c1
InChIInChI=1S/C22H17F3N4O4S/c1-3-33-14-7-8-15-16(10-14)34-20(26-15)27-19(31)12-5-4-6-13(9-12)29-18(30)11-17(22(23,24)25)28(2)21(29)32/h4-11H,3H2,1-2H3,(H,26,27,31)
InChIKeyOOZVBVRXSCNKDM-UHFFFAOYSA-N
MW490.46 g/mol
LogP3.82
Rot. Bonds5

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide (PubChem CID 139233098) has the molecular formula C22H17F3N4O4S and a molecular weight of 490.46 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
PubChem CID139233098
Molecular FormulaC22H17F3N4O4S
Molecular Weight490.46 g/mol
Exact Mass490.09
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
SMILESCCOc1ccc2nc(NC(=O)c3cccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)c3)sc2c1
InChIInChI=1S/C22H17F3N4O4S/c1-3-33-14-7-8-15-16(10-14)34-20(26-15)27-19(31)12-5-4-6-13(9-12)29-18(30)11-17(22(23,24)25)28(2)21(29)32/h4-11H,3H2,1-2H3,(H,26,27,31)
InChIKeyOOZVBVRXSCNKDM-UHFFFAOYSA-N
XLogP3.82
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
2-Propenamide, 2-cyano-N-(6-methoxy-2-benzothiazolyl)-3-phenyl-
CID 5469111
methyl N-{6-[4-({[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}carbamate
CID 10279624
N-(1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 669445
2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 748071
4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 750191
N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 718830
Phathalimide
CID 44452016
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 679224
N-[2-(Dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-YL)naphthalene-2-carboxamide hydrochloride
CID 24761864
N-(6-Methoxy-benzothiazol-2-yl)-3-(2-oxo-2H-chromen-3-yl)-benzamide
CID 1392245
N-(1,3-benzothiazol-2-yl)-N'-(4-propoxybenzoyl)thiourea
CID 1719089

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide (CID 139233098) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide is CCOc1ccc2nc(NC(=O)c3cccc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)c3)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide?
The InChIKey is OOZVBVRXSCNKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4S/c1-3-33-14-7-8-15-16(10-14)34-20(26-15)27-19(31)12-5-4-6-13(9-12)29-18(30)11-17(22(23,24)25)28(2)21(29)32/h4-11H,3H2,1-2H3,(H,26,27,31).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide has a molecular weight of 490.46 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide is sourced from PubChem (CID 139233098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).