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

C27H21FN4O2S — CID 163360791

IUPAC(3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-(3-fluorophenyl)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(c2cccc(F)c2)C2CSCN2[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C27H21FN4O2S/c28-16-7-5-6-15(12-16)22-21-13-35-14-32(21)27(17-8-1-2-9-18(17)31-26(27)34)23(22)24(33)25-29-19-10-3-4-11-20(19)30-25/h1-12,21-23H,13-14H2,(H,29,30)(H,31,34)/t21?,22?,23?,27-/m1/s1
InChIKeyJOJIUXSGQZOIOQ-MSUZHBRESA-N
MW484.56 g/mol
LogP4.52
Rot. Bonds3

About (3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-(3-fluorophenyl)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'-(3-fluorophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one (PubChem CID 163360791) has the molecular formula C27H21FN4O2S and a molecular weight of 484.56 g/mol. Its IUPAC name is (3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-(3-fluorophenyl)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'-(3-fluorophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one
PubChem CID163360791
Molecular FormulaC27H21FN4O2S
Molecular Weight484.56 g/mol
Exact Mass484.14
IUPAC Name(3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-(3-fluorophenyl)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(c2cccc(F)c2)C2CSCN2[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C27H21FN4O2S/c28-16-7-5-6-15(12-16)22-21-13-35-14-32(21)27(17-8-1-2-9-18(17)31-26(27)34)23(22)24(33)25-29-19-10-3-4-11-20(19)30-25/h1-12,21-23H,13-14H2,(H,29,30)(H,31,34)/t21?,22?,23?,27-/m1/s1
InChIKeyJOJIUXSGQZOIOQ-MSUZHBRESA-N
XLogP4.52
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-(3-fluorophenyl)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'-(3-fluorophenyl)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'-(3-fluorophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one (CID 163360791) is (3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-(3-fluorophenyl)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'-(3-fluorophenyl)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'-(3-fluorophenyl)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(c2cccc(F)c2)C2CSCN2[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of (3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-(3-fluorophenyl)spiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-2-one?
The InChIKey is JOJIUXSGQZOIOQ-MSUZHBRESA-N. The full InChI is InChI=1S/C27H21FN4O2S/c28-16-7-5-6-15(12-16)22-21-13-35-14-32(21)27(17-8-1-2-9-18(17)31-26(27)34)23(22)24(33)25-29-19-10-3-4-11-20(19)30-25/h1-12,21-23H,13-14H2,(H,29,30)(H,31,34)/t21?,22?,23?,27-/m1/s1.
What are the key properties of (3S)-6'-(1H-benzimidazole-2-carbonyl)-7'-(3-fluorophenyl)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'-(3-fluorophenyl)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 484.56 g/mol, XLogP of 4.52, 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'-(3-fluorophenyl)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 163360791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).