[4-(1,1,3,3,3-pentafluoropropoxy)phenyl] N-(1,3-benzothiazol-6-yl)-N-(2-methyl-2-sulfanylpropyl)carbamate

C21H19F5N2O3S2 — CID 87447177

IUPAC[4-(1,1,3,3,3-pentafluoropropoxy)phenyl] N-(1,3-benzothiazol-6-yl)-N-(2-methyl-2-sulfanylpropyl)carbamate
SMILESCC(C)(S)CN(C(=O)Oc1ccc(OC(F)(F)CC(F)(F)F)cc1)c1ccc2ncsc2c1
InChIInChI=1S/C21H19F5N2O3S2/c1-19(2,32)11-28(13-3-8-16-17(9-13)33-12-27-16)18(29)30-14-4-6-15(7-5-14)31-21(25,26)10-20(22,23)24/h3-9,12,32H,10-11H2,1-2H3
InChIKeyBLYZKLZUNIIPIG-UHFFFAOYSA-N
MW506.52 g/mol
LogP6.93
Rot. Bonds7

About [4-(1,1,3,3,3-pentafluoropropoxy)phenyl] N-(1,3-benzothiazol-6-yl)-N-(2-methyl-2-sulfanylpropyl)carbamate

[4-(1,1,3,3,3-pentafluoropropoxy)phenyl] N-(1,3-benzothiazol-6-yl)-N-(2-methyl-2-sulfanylpropyl)carbamate (PubChem CID 87447177) has the molecular formula C21H19F5N2O3S2 and a molecular weight of 506.52 g/mol. Its IUPAC name is [4-(1,1,3,3,3-pentafluoropropoxy)phenyl] N-(1,3-benzothiazol-6-yl)-N-(2-methyl-2-sulfanylpropyl)carbamate.

Molecular Properties

Compound Name[4-(1,1,3,3,3-pentafluoropropoxy)phenyl] N-(1,3-benzothiazol-6-yl)-N-(2-methyl-2-sulfanylpropyl)carbamate
PubChem CID87447177
Molecular FormulaC21H19F5N2O3S2
Molecular Weight506.52 g/mol
Exact Mass506.08
IUPAC Name[4-(1,1,3,3,3-pentafluoropropoxy)phenyl] N-(1,3-benzothiazol-6-yl)-N-(2-methyl-2-sulfanylpropyl)carbamate
SMILESCC(C)(S)CN(C(=O)Oc1ccc(OC(F)(F)CC(F)(F)F)cc1)c1ccc2ncsc2c1
InChIInChI=1S/C21H19F5N2O3S2/c1-19(2,32)11-28(13-3-8-16-17(9-13)33-12-27-16)18(29)30-14-4-6-15(7-5-14)31-21(25,26)10-20(22,23)24/h3-9,12,32H,10-11H2,1-2H3
InChIKeyBLYZKLZUNIIPIG-UHFFFAOYSA-N
XLogP6.93
TPSA51.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.52
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1,3,3,3-pentafluoropropoxy)phenyl] N-(1,3-benzothiazol-6-yl)-N-(2-methyl-2-sulfanylpropyl)carbamate?
The IUPAC name of [4-(1,1,3,3,3-pentafluoropropoxy)phenyl] N-(1,3-benzothiazol-6-yl)-N-(2-methyl-2-sulfanylpropyl)carbamate (CID 87447177) is [4-(1,1,3,3,3-pentafluoropropoxy)phenyl] N-(1,3-benzothiazol-6-yl)-N-(2-methyl-2-sulfanylpropyl)carbamate.
What is the SMILES notation for [4-(1,1,3,3,3-pentafluoropropoxy)phenyl] N-(1,3-benzothiazol-6-yl)-N-(2-methyl-2-sulfanylpropyl)carbamate?
The canonical SMILES for [4-(1,1,3,3,3-pentafluoropropoxy)phenyl] N-(1,3-benzothiazol-6-yl)-N-(2-methyl-2-sulfanylpropyl)carbamate is CC(C)(S)CN(C(=O)Oc1ccc(OC(F)(F)CC(F)(F)F)cc1)c1ccc2ncsc2c1.
What is the InChIKey of [4-(1,1,3,3,3-pentafluoropropoxy)phenyl] N-(1,3-benzothiazol-6-yl)-N-(2-methyl-2-sulfanylpropyl)carbamate?
The InChIKey is BLYZKLZUNIIPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N2O3S2/c1-19(2,32)11-28(13-3-8-16-17(9-13)33-12-27-16)18(29)30-14-4-6-15(7-5-14)31-21(25,26)10-20(22,23)24/h3-9,12,32H,10-11H2,1-2H3.
What are the key properties of [4-(1,1,3,3,3-pentafluoropropoxy)phenyl] N-(1,3-benzothiazol-6-yl)-N-(2-methyl-2-sulfanylpropyl)carbamate?
[4-(1,1,3,3,3-pentafluoropropoxy)phenyl] N-(1,3-benzothiazol-6-yl)-N-(2-methyl-2-sulfanylpropyl)carbamate has a molecular weight of 506.52 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,3,3,3-pentafluoropropoxy)phenyl] N-(1,3-benzothiazol-6-yl)-N-(2-methyl-2-sulfanylpropyl)carbamate is sourced from PubChem (CID 87447177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).