[[2-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazole-6-carbonyl]amino] 2,2,2-trifluoroacetate

C18H14F3N3O4S — CID 139485288

IUPAC[[2-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazole-6-carbonyl]amino] 2,2,2-trifluoroacetate
SMILESCC(C)Oc1ccc(-c2nc3ccc(C(=O)NOC(=O)C(F)(F)F)cc3s2)cn1
InChIInChI=1S/C18H14F3N3O4S/c1-9(2)27-14-6-4-11(8-22-14)16-23-12-5-3-10(7-13(12)29-16)15(25)24-28-17(26)18(19,20)21/h3-9H,1-2H3,(H,24,25)
InChIKeyMKJGZJHNDQZMKB-UHFFFAOYSA-N
MW425.39 g/mol
LogP3.90
Rot. Bonds4

About [[2-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazole-6-carbonyl]amino] 2,2,2-trifluoroacetate

[[2-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazole-6-carbonyl]amino] 2,2,2-trifluoroacetate (PubChem CID 139485288) has the molecular formula C18H14F3N3O4S and a molecular weight of 425.39 g/mol. Its IUPAC name is [[2-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazole-6-carbonyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[2-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazole-6-carbonyl]amino] 2,2,2-trifluoroacetate
PubChem CID139485288
Molecular FormulaC18H14F3N3O4S
Molecular Weight425.39 g/mol
Exact Mass425.07
IUPAC Name[[2-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazole-6-carbonyl]amino] 2,2,2-trifluoroacetate
SMILESCC(C)Oc1ccc(-c2nc3ccc(C(=O)NOC(=O)C(F)(F)F)cc3s2)cn1
InChIInChI=1S/C18H14F3N3O4S/c1-9(2)27-14-6-4-11(8-22-14)16-23-12-5-3-10(7-13(12)29-16)15(25)24-28-17(26)18(19,20)21/h3-9H,1-2H3,(H,24,25)
InChIKeyMKJGZJHNDQZMKB-UHFFFAOYSA-N
XLogP3.90
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[2-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazole-6-carbonyl]amino] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

4-(6-propan-2-yloxy-3-pyridinyl)benzoic acid
CID 67256782
[[2-[6-(1-phenylethylamino)-3-pyridinyl]-1,3-benzoxazole-5-carbonyl]amino] 2,2,2-trifluoroacetate
CID 139485281
[6-(hydrazinecarbonyl)-1,3-benzothiazol-2-yl] 2,2,2-trifluoroacetate
CID 68663859
4-(6-fluoro-1,3-benzothiazol-2-yl)benzohydrazide
CID 50850273
ethyl 2-(6-piperazin-1-yl-3-pyridinyl)-1,3-benzothiazole-6-carboxylate;2,2,2-trifluoroacetic acid
CID 67276893
2-(4-fluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 25233597
N-[(3-chlorophenyl)methyl]-2-(6-methyl-3-pyridinyl)-1,3-benzothiazole-6-carboxamide
CID 164874975
6-(18F)fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-3-carboxamide
CID 58342198
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propan-2-yloxybenzamide
CID 2224805
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-4-(2,2,2-trifluoroethoxy)benzamide
CID 67311851
2-(3,4,5-trifluorophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470249
2-[[6-(2-methylpropoxy)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 166127482

Frequently Asked Questions

What is the IUPAC name of [[2-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazole-6-carbonyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[2-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazole-6-carbonyl]amino] 2,2,2-trifluoroacetate (CID 139485288) is [[2-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazole-6-carbonyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[2-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazole-6-carbonyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[2-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazole-6-carbonyl]amino] 2,2,2-trifluoroacetate is CC(C)Oc1ccc(-c2nc3ccc(C(=O)NOC(=O)C(F)(F)F)cc3s2)cn1.
What is the InChIKey of [[2-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazole-6-carbonyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is MKJGZJHNDQZMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4S/c1-9(2)27-14-6-4-11(8-22-14)16-23-12-5-3-10(7-13(12)29-16)15(25)24-28-17(26)18(19,20)21/h3-9H,1-2H3,(H,24,25).
What are the key properties of [[2-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazole-6-carbonyl]amino] 2,2,2-trifluoroacetate?
[[2-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazole-6-carbonyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 425.39 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(6-propan-2-yloxy-3-pyridinyl)-1,3-benzothiazole-6-carbonyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139485288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).