acetic acid;(5R)-7-chloro-5-naphthalen-1-yl-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-2-imine

C23H19ClF3N3O2S — CID 143455313

IUPACacetic acid;(5R)-7-chloro-5-naphthalen-1-yl-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-2-imine
SMILESCC(=O)O.[H]/N=C1\CS[C@H](c2cccc3ccccc23)c2cc(Cl)ccc2N1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C21H15ClF3N3S.C2H4O2/c22-13-8-9-17-16(10-13)19(15-7-3-5-12-4-1-2-6-14(12)15)29-11-18(26)28(17)20(27)21(23,24)25;1-2(3)4/h1-10,19,26-27H,11H2;1H3,(H,3,4)/b26-18+,27-20+;/t19-;/m1./s1
InChIKeyBWOOSPOFHHKRDD-NHMIELKNSA-N
MW493.94 g/mol
LogP6.74
Rot. Bonds1

About acetic acid;(5R)-7-chloro-5-naphthalen-1-yl-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-2-imine

acetic acid;(5R)-7-chloro-5-naphthalen-1-yl-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-2-imine (PubChem CID 143455313) has the molecular formula C23H19ClF3N3O2S and a molecular weight of 493.94 g/mol. Its IUPAC name is acetic acid;(5R)-7-chloro-5-naphthalen-1-yl-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-2-imine.

Molecular Properties

Compound Nameacetic acid;(5R)-7-chloro-5-naphthalen-1-yl-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-2-imine
PubChem CID143455313
Molecular FormulaC23H19ClF3N3O2S
Molecular Weight493.94 g/mol
Exact Mass493.08
IUPAC Nameacetic acid;(5R)-7-chloro-5-naphthalen-1-yl-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-2-imine
SMILESCC(=O)O.[H]/N=C1\CS[C@H](c2cccc3ccccc23)c2cc(Cl)ccc2N1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C21H15ClF3N3S.C2H4O2/c22-13-8-9-17-16(10-13)19(15-7-3-5-12-4-1-2-6-14(12)15)29-11-18(26)28(17)20(27)21(23,24)25;1-2(3)4/h1-10,19,26-27H,11H2;1H3,(H,3,4)/b26-18+,27-20+;/t19-;/m1./s1
InChIKeyBWOOSPOFHHKRDD-NHMIELKNSA-N
XLogP6.74
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.94
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(5R)-7-chloro-5-naphthalen-1-yl-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-2-imine?
The IUPAC name of acetic acid;(5R)-7-chloro-5-naphthalen-1-yl-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-2-imine (CID 143455313) is acetic acid;(5R)-7-chloro-5-naphthalen-1-yl-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-2-imine.
What is the SMILES notation for acetic acid;(5R)-7-chloro-5-naphthalen-1-yl-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-2-imine?
The canonical SMILES for acetic acid;(5R)-7-chloro-5-naphthalen-1-yl-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-2-imine is CC(=O)O.[H]/N=C1\CS[C@H](c2cccc3ccccc23)c2cc(Cl)ccc2N1/C(=N/[H])C(F)(F)F.
What is the InChIKey of acetic acid;(5R)-7-chloro-5-naphthalen-1-yl-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-2-imine?
The InChIKey is BWOOSPOFHHKRDD-NHMIELKNSA-N. The full InChI is InChI=1S/C21H15ClF3N3S.C2H4O2/c22-13-8-9-17-16(10-13)19(15-7-3-5-12-4-1-2-6-14(12)15)29-11-18(26)28(17)20(27)21(23,24)25;1-2(3)4/h1-10,19,26-27H,11H2;1H3,(H,3,4)/b26-18+,27-20+;/t19-;/m1./s1.
What are the key properties of acetic acid;(5R)-7-chloro-5-naphthalen-1-yl-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-2-imine?
acetic acid;(5R)-7-chloro-5-naphthalen-1-yl-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-2-imine has a molecular weight of 493.94 g/mol, XLogP of 6.74, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(5R)-7-chloro-5-naphthalen-1-yl-1-(2,2,2-trifluoroethanimidoyl)-5H-4,1-benzothiazepin-2-imine is sourced from PubChem (CID 143455313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).