(3S,4'S)-3'-[(E)-2-phenylethenyl]-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one

C23H16N2O3S — CID 51426545

IUPAC(3S,4'S)-3'-[(E)-2-phenylethenyl]-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
SMILESO=C(c1cccs1)[C@H]1C(/C=C/c2ccccc2)=NO[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C23H16N2O3S/c26-21(19-11-6-14-29-19)20-18(13-12-15-7-2-1-3-8-15)25-28-23(20)16-9-4-5-10-17(16)24-22(23)27/h1-14,20H,(H,24,27)/b13-12+/t20-,23-/m1/s1
InChIKeyNIBHKYUOGWVFQA-FJYVLNHRSA-N
MW400.46 g/mol
LogP4.49
Rot. Bonds4

About (3S,4'S)-3'-[(E)-2-phenylethenyl]-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one

(3S,4'S)-3'-[(E)-2-phenylethenyl]-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one (PubChem CID 51426545) has the molecular formula C23H16N2O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is (3S,4'S)-3'-[(E)-2-phenylethenyl]-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one.

Molecular Properties

Compound Name(3S,4'S)-3'-[(E)-2-phenylethenyl]-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
PubChem CID51426545
Molecular FormulaC23H16N2O3S
Molecular Weight400.46 g/mol
Exact Mass400.09
IUPAC Name(3S,4'S)-3'-[(E)-2-phenylethenyl]-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
SMILESO=C(c1cccs1)[C@H]1C(/C=C/c2ccccc2)=NO[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C23H16N2O3S/c26-21(19-11-6-14-29-19)20-18(13-12-15-7-2-1-3-8-15)25-28-23(20)16-9-4-5-10-17(16)24-22(23)27/h1-14,20H,(H,24,27)/b13-12+/t20-,23-/m1/s1
InChIKeyNIBHKYUOGWVFQA-FJYVLNHRSA-N
XLogP4.49
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4'S)-4'-(4-methylbenzoyl)-3'-[(E)-2-phenylethenyl]spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 7693576
2-[4-[(3S,4'S)-2-oxo-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetamide
CID 51460670
(3S,4'R)-4'-(4-methylbenzoyl)-3'-(4-methylphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 7709369
(3S,4'R)-4'-benzoyl-3'-(4-methoxyphenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 7555041
(3S,4'R)-3'-(3,4-dimethoxyphenyl)-4'-(4-methoxybenzoyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 51553477
(3R)-3-phenylsulfanyl-3-(thiophen-2-ylmethyl)-1H-indol-2-one
CID 139040231
3'-benzoyl-2'-(thiophene-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
CID 4673379
3-hydroxy-3-(2-oxo-4-phenylbut-3-enyl)-1H-indol-2-one
CID 2898049
2-[2-[4'-(4-methylbenzoyl)-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]phenoxy]acetonitrile
CID 44667073
(3R,4'R)-3'-(2,3-dimethoxyphenyl)-4'-(furan-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 98376971
4'-(2,4-dimethoxybenzoyl)-3'-(4-fluorophenyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one
CID 73400936
2-[4-[(3R,4'R)-4'-benzoyl-2-oxospiro[1H-indole-3,5'-4H-1,2-oxazole]-3'-yl]-2-methoxyphenoxy]acetonitrile
CID 40901501

Frequently Asked Questions

What is the IUPAC name of (3S,4'S)-3'-[(E)-2-phenylethenyl]-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The IUPAC name of (3S,4'S)-3'-[(E)-2-phenylethenyl]-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one (CID 51426545) is (3S,4'S)-3'-[(E)-2-phenylethenyl]-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one.
What is the SMILES notation for (3S,4'S)-3'-[(E)-2-phenylethenyl]-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The canonical SMILES for (3S,4'S)-3'-[(E)-2-phenylethenyl]-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one is O=C(c1cccs1)[C@H]1C(/C=C/c2ccccc2)=NO[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of (3S,4'S)-3'-[(E)-2-phenylethenyl]-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
The InChIKey is NIBHKYUOGWVFQA-FJYVLNHRSA-N. The full InChI is InChI=1S/C23H16N2O3S/c26-21(19-11-6-14-29-19)20-18(13-12-15-7-2-1-3-8-15)25-28-23(20)16-9-4-5-10-17(16)24-22(23)27/h1-14,20H,(H,24,27)/b13-12+/t20-,23-/m1/s1.
What are the key properties of (3S,4'S)-3'-[(E)-2-phenylethenyl]-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one?
(3S,4'S)-3'-[(E)-2-phenylethenyl]-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one has a molecular weight of 400.46 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4'S)-3'-[(E)-2-phenylethenyl]-4'-(thiophene-2-carbonyl)spiro[1H-indole-3,5'-4H-1,2-oxazole]-2-one is sourced from PubChem (CID 51426545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).