N-[8-methyl-5-(methylamino)imidazo[4,5-e][1,3]benzothiazol-2-yl]-4-(trifluoromethoxy)benzamide

C18H14F3N5O2S — CID 58801600

IUPACN-[8-methyl-5-(methylamino)imidazo[4,5-e][1,3]benzothiazol-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCNc1cc2sc(NC(=O)c3ccc(OC(F)(F)F)cc3)nc2c2c1ncn2C
InChIInChI=1S/C18H14F3N5O2S/c1-22-11-7-12-14(15-13(11)23-8-26(15)2)24-17(29-12)25-16(27)9-3-5-10(6-4-9)28-18(19,20)21/h3-8,22H,1-2H3,(H,24,25,27)
InChIKeyXSZPBOUGGZAHFL-UHFFFAOYSA-N
MW421.40 g/mol
LogP4.38
Rot. Bonds4

About N-[8-methyl-5-(methylamino)imidazo[4,5-e][1,3]benzothiazol-2-yl]-4-(trifluoromethoxy)benzamide

N-[8-methyl-5-(methylamino)imidazo[4,5-e][1,3]benzothiazol-2-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 58801600) has the molecular formula C18H14F3N5O2S and a molecular weight of 421.40 g/mol. Its IUPAC name is N-[8-methyl-5-(methylamino)imidazo[4,5-e][1,3]benzothiazol-2-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[8-methyl-5-(methylamino)imidazo[4,5-e][1,3]benzothiazol-2-yl]-4-(trifluoromethoxy)benzamide
PubChem CID58801600
Molecular FormulaC18H14F3N5O2S
Molecular Weight421.40 g/mol
Exact Mass421.08
IUPAC NameN-[8-methyl-5-(methylamino)imidazo[4,5-e][1,3]benzothiazol-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCNc1cc2sc(NC(=O)c3ccc(OC(F)(F)F)cc3)nc2c2c1ncn2C
InChIInChI=1S/C18H14F3N5O2S/c1-22-11-7-12-14(15-13(11)23-8-26(15)2)24-17(29-12)25-16(27)9-3-5-10(6-4-9)28-18(19,20)21/h3-8,22H,1-2H3,(H,24,25,27)
InChIKeyXSZPBOUGGZAHFL-UHFFFAOYSA-N
XLogP4.38
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[8-methyl-5-(methylamino)imidazo[4,5-e][1,3]benzothiazol-2-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[8-methyl-5-(methylamino)imidazo[4,5-e][1,3]benzothiazol-2-yl]-4-(trifluoromethoxy)benzamide (CID 58801600) is N-[8-methyl-5-(methylamino)imidazo[4,5-e][1,3]benzothiazol-2-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[8-methyl-5-(methylamino)imidazo[4,5-e][1,3]benzothiazol-2-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[8-methyl-5-(methylamino)imidazo[4,5-e][1,3]benzothiazol-2-yl]-4-(trifluoromethoxy)benzamide is CNc1cc2sc(NC(=O)c3ccc(OC(F)(F)F)cc3)nc2c2c1ncn2C.
What is the InChIKey of N-[8-methyl-5-(methylamino)imidazo[4,5-e][1,3]benzothiazol-2-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is XSZPBOUGGZAHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2S/c1-22-11-7-12-14(15-13(11)23-8-26(15)2)24-17(29-12)25-16(27)9-3-5-10(6-4-9)28-18(19,20)21/h3-8,22H,1-2H3,(H,24,25,27).
What are the key properties of N-[8-methyl-5-(methylamino)imidazo[4,5-e][1,3]benzothiazol-2-yl]-4-(trifluoromethoxy)benzamide?
N-[8-methyl-5-(methylamino)imidazo[4,5-e][1,3]benzothiazol-2-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 421.40 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-methyl-5-(methylamino)imidazo[4,5-e][1,3]benzothiazol-2-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 58801600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).