[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1H-indole-3-carboxylate

C18H10F3N3O3S — CID 8606062

IUPAC[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1H-indole-3-carboxylate
SMILESO=C(COC(=O)c1c[nH]c2ccccc12)Nc1nc2c(F)c(F)c(F)cc2s1
InChIInChI=1S/C18H10F3N3O3S/c19-10-5-12-16(15(21)14(10)20)24-18(28-12)23-13(25)7-27-17(26)9-6-22-11-4-2-1-3-8(9)11/h1-6,22H,7H2,(H,23,24,25)
InChIKeyFLTONRLDSQRDRL-UHFFFAOYSA-N
MW405.36 g/mol
LogP3.99
Rot. Bonds4

About [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1H-indole-3-carboxylate

[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1H-indole-3-carboxylate (PubChem CID 8606062) has the molecular formula C18H10F3N3O3S and a molecular weight of 405.36 g/mol. Its IUPAC name is [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1H-indole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1H-indole-3-carboxylate
PubChem CID8606062
Molecular FormulaC18H10F3N3O3S
Molecular Weight405.36 g/mol
Exact Mass405.04
IUPAC Name[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1H-indole-3-carboxylate
SMILESO=C(COC(=O)c1c[nH]c2ccccc12)Nc1nc2c(F)c(F)c(F)cc2s1
InChIInChI=1S/C18H10F3N3O3S/c19-10-5-12-16(15(21)14(10)20)24-18(28-12)23-13(25)7-27-17(26)9-6-22-11-4-2-1-3-8(9)11/h1-6,22H,7H2,(H,23,24,25)
InChIKeyFLTONRLDSQRDRL-UHFFFAOYSA-N
XLogP3.99
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2-hydroxybenzoate
CID 7798207
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] naphthalene-2-carboxylate
CID 23908095
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 4-phenylbenzoate
CID 23761304
[2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8606412
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] cyclobutanecarboxylate
CID 2391274
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492901
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8763397
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492923
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-nitrofuran-2-carboxylate
CID 2646308
[2-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492892
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(furan-2-yl)prop-2-enoate
CID 4275686
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492820

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1H-indole-3-carboxylate?
The IUPAC name of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1H-indole-3-carboxylate (CID 8606062) is [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1H-indole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1H-indole-3-carboxylate?
The canonical SMILES for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1H-indole-3-carboxylate is O=C(COC(=O)c1c[nH]c2ccccc12)Nc1nc2c(F)c(F)c(F)cc2s1.
What is the InChIKey of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1H-indole-3-carboxylate?
The InChIKey is FLTONRLDSQRDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N3O3S/c19-10-5-12-16(15(21)14(10)20)24-18(28-12)23-13(25)7-27-17(26)9-6-22-11-4-2-1-3-8(9)11/h1-6,22H,7H2,(H,23,24,25).
What are the key properties of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1H-indole-3-carboxylate?
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1H-indole-3-carboxylate has a molecular weight of 405.36 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 1H-indole-3-carboxylate is sourced from PubChem (CID 8606062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).