4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C20H16F3N5O2S2 — CID 90014999

IUPAC4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1
InChIInChI=1S/C20H16F3N5O2S2/c21-20(22,23)7-24-17(29)9-1-3-11-13(5-9)31-18-15(11)16(25-8-26-18)27-10-2-4-12-14(6-10)32-19(30)28-12/h2,4,6,8-9H,1,3,5,7H2,(H,24,29)(H,28,30)(H,25,26,27)
InChIKeyLXUWPPRSJQCBFZ-UHFFFAOYSA-N
MW479.51 g/mol
LogP4.12
Rot. Bonds4

About 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 90014999) has the molecular formula C20H16F3N5O2S2 and a molecular weight of 479.51 g/mol. Its IUPAC name is 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID90014999
Molecular FormulaC20H16F3N5O2S2
Molecular Weight479.51 g/mol
Exact Mass479.07
IUPAC Name4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1
InChIInChI=1S/C20H16F3N5O2S2/c21-20(22,23)7-24-17(29)9-1-3-11-13(5-9)31-18-15(11)16(25-8-26-18)27-10-2-4-12-14(6-10)32-19(30)28-12/h2,4,6,8-9H,1,3,5,7H2,(H,24,29)(H,28,30)(H,25,26,27)
InChIKeyLXUWPPRSJQCBFZ-UHFFFAOYSA-N
XLogP4.12
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 90014999) is 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is O=C(NCC(F)(F)F)C1CCc2c(sc3ncnc(Nc4ccc5[nH]c(=O)sc5c4)c23)C1.
What is the InChIKey of 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is LXUWPPRSJQCBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2S2/c21-20(22,23)7-24-17(29)9-1-3-11-13(5-9)31-18-15(11)16(25-8-26-18)27-10-2-4-12-14(6-10)32-19(30)28-12/h2,4,6,8-9H,1,3,5,7H2,(H,24,29)(H,28,30)(H,25,26,27).
What are the key properties of 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 479.51 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 90014999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).