1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium

C17H13F5N3OS+ — CID 8801901

IUPAC1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium
SMILESC[NH+](CC(=O)Nc1c(F)c(F)c(F)c(F)c1F)Cc1nc2ccccc2s1
InChIInChI=1S/C17H12F5N3OS/c1-25(7-11-23-8-4-2-3-5-9(8)27-11)6-10(26)24-17-15(21)13(19)12(18)14(20)16(17)22/h2-5H,6-7H2,1H3,(H,24,26)/p+1
InChIKeyKSMWEWYMEBMSCQ-UHFFFAOYSA-O
MW402.37 g/mol
LogP2.65
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium

1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium (PubChem CID 8801901) has the molecular formula C17H13F5N3OS+ and a molecular weight of 402.37 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium
PubChem CID8801901
Molecular FormulaC17H13F5N3OS+
Molecular Weight402.37 g/mol
Exact Mass402.07
IUPAC Name1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium
SMILESC[NH+](CC(=O)Nc1c(F)c(F)c(F)c(F)c1F)Cc1nc2ccccc2s1
InChIInChI=1S/C17H12F5N3OS/c1-25(7-11-23-8-4-2-3-5-9(8)27-11)6-10(26)24-17-15(21)13(19)12(18)14(20)16(17)22/h2-5H,6-7H2,1H3,(H,24,26)/p+1
InChIKeyKSMWEWYMEBMSCQ-UHFFFAOYSA-O
XLogP2.65
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,3-benzothiazol-2-ylmethyl-[2-(2,5-difluoroanilino)-2-oxoethyl]-methylazanium
CID 8802166
1,3-benzothiazol-2-ylmethyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8729561
1,3-benzothiazol-2-ylmethyl-methyl-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 8801475
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 8801735
1,3-benzothiazol-2-ylmethyl-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
CID 9252699
1,3-benzothiazol-2-ylmethyl-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8801551
1,3-benzothiazol-2-ylmethyl-[2-(methoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 8803257
1,3-benzothiazol-2-ylmethyl-methyl-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8803818
1,3-benzothiazol-2-ylmethyl-[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]-methylazanium
CID 8801927
1,3-benzothiazol-2-ylmethyl-[2-(4-chloro-2-methylanilino)-2-oxoethyl]-methylazanium
CID 8802121
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
CID 8801831
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]azanium
CID 8801560

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium (CID 8801901) is 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium is C[NH+](CC(=O)Nc1c(F)c(F)c(F)c(F)c1F)Cc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium?
The InChIKey is KSMWEWYMEBMSCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H12F5N3OS/c1-25(7-11-23-8-4-2-3-5-9(8)27-11)6-10(26)24-17-15(21)13(19)12(18)14(20)16(17)22/h2-5H,6-7H2,1H3,(H,24,26)/p+1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium?
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium has a molecular weight of 402.37 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl]azanium is sourced from PubChem (CID 8801901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).