(3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one

C28H21F3N4O2S — CID 163360788

IUPAC(3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
SMILESO=C(c1nc2ccccc2[nH]1)C1C(c2ccc(C(F)(F)F)cc2)C2CSCN2[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C28H21F3N4O2S/c29-28(30,31)16-11-9-15(10-12-16)22-21-13-38-14-35(21)27(17-5-1-2-6-18(17)34-26(27)37)23(22)24(36)25-32-19-7-3-4-8-20(19)33-25/h1-12,21-23H,13-14H2,(H,32,33)(H,34,37)/t21?,22?,23?,27-/m1/s1
InChIKeyOTIBMAFOKFCZKB-MSUZHBRESA-N
MW534.56 g/mol
LogP5.40
Rot. Bonds3

About (3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one

(3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one (PubChem CID 163360788) has the molecular formula C28H21F3N4O2S and a molecular weight of 534.56 g/mol. Its IUPAC name is (3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one.

Molecular Properties

Compound Name(3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
PubChem CID163360788
Molecular FormulaC28H21F3N4O2S
Molecular Weight534.56 g/mol
Exact Mass534.13
IUPAC Name(3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
SMILESO=C(c1nc2ccccc2[nH]1)C1C(c2ccc(C(F)(F)F)cc2)C2CSCN2[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C28H21F3N4O2S/c29-28(30,31)16-11-9-15(10-12-16)22-21-13-38-14-35(21)27(17-5-1-2-6-18(17)34-26(27)37)23(22)24(36)25-32-19-7-3-4-8-20(19)33-25/h1-12,21-23H,13-14H2,(H,32,33)(H,34,37)/t21?,22?,23?,27-/m1/s1
InChIKeyOTIBMAFOKFCZKB-MSUZHBRESA-N
XLogP5.40
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?
The IUPAC name of (3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one (CID 163360788) is (3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one.
What is the SMILES notation for (3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?
The canonical SMILES for (3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one is O=C(c1nc2ccccc2[nH]1)C1C(c2ccc(C(F)(F)F)cc2)C2CSCN2[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of (3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?
The InChIKey is OTIBMAFOKFCZKB-MSUZHBRESA-N. The full InChI is InChI=1S/C28H21F3N4O2S/c29-28(30,31)16-11-9-15(10-12-16)22-21-13-38-14-35(21)27(17-5-1-2-6-18(17)34-26(27)37)23(22)24(36)25-32-19-7-3-4-8-20(19)33-25/h1-12,21-23H,13-14H2,(H,32,33)(H,34,37)/t21?,22?,23?,27-/m1/s1.
What are the key properties of (3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?
(3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one has a molecular weight of 534.56 g/mol, XLogP of 5.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-[4-(trifluoromethyl)phenyl]spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one is sourced from PubChem (CID 163360788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).