(4S)-2-[2-(4-methylphenyl)sulfanylcyclopenta-2,4-dien-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole

C18H21NOS — CID 100954890

IUPAC(4S)-2-[2-(4-methylphenyl)sulfanylcyclopenta-2,4-dien-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(SC2=CC=CC2C2=N[C@@H](C(C)C)CO2)cc1
InChIInChI=1S/C18H21NOS/c1-12(2)16-11-20-18(19-16)15-5-4-6-17(15)21-14-9-7-13(3)8-10-14/h4-10,12,15-16H,11H2,1-3H3/t15?,16-/m1/s1
InChIKeyMPNRLKXLEOKWID-OEMAIJDKSA-N
MW299.44 g/mol
LogP4.61
Rot. Bonds4

About (4S)-2-[2-(4-methylphenyl)sulfanylcyclopenta-2,4-dien-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole

(4S)-2-[2-(4-methylphenyl)sulfanylcyclopenta-2,4-dien-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole (PubChem CID 100954890) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is (4S)-2-[2-(4-methylphenyl)sulfanylcyclopenta-2,4-dien-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-[2-(4-methylphenyl)sulfanylcyclopenta-2,4-dien-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
PubChem CID100954890
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name(4S)-2-[2-(4-methylphenyl)sulfanylcyclopenta-2,4-dien-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(SC2=CC=CC2C2=N[C@@H](C(C)C)CO2)cc1
InChIInChI=1S/C18H21NOS/c1-12(2)16-11-20-18(19-16)15-5-4-6-17(15)21-14-9-7-13(3)8-10-14/h4-10,12,15-16H,11H2,1-3H3/t15?,16-/m1/s1
InChIKeyMPNRLKXLEOKWID-OEMAIJDKSA-N
XLogP4.61
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S)-2-[2-(4-methylphenyl)sulfanylcyclopenta-2,4-dien-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Methylphenyl)sulfanyl-4,5-dihydro-1,3-oxazole
CID 20781139
(4S)-2-(phenylsulfanylmethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 10466612
(4S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 10515842
CID 10526096
CID 10526096
(4S)-2-[(4-methylphenyl)sulfanylmethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 10824532
(4S)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 10825597
(4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole
CID 10881369
(4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 10902460
2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4,5-dihydro-1,3-oxazole
CID 10956014
2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4,5-dihydro-1,3-oxazole
CID 10966130
(4S)-2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 11022278
2-[1-[(R)-(4-methylphenyl)sulfinyl]ethyl]-4,5-dihydro-1,3-oxazole
CID 11085809

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[2-(4-methylphenyl)sulfanylcyclopenta-2,4-dien-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-[2-(4-methylphenyl)sulfanylcyclopenta-2,4-dien-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole (CID 100954890) is (4S)-2-[2-(4-methylphenyl)sulfanylcyclopenta-2,4-dien-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-[2-(4-methylphenyl)sulfanylcyclopenta-2,4-dien-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-[2-(4-methylphenyl)sulfanylcyclopenta-2,4-dien-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole is Cc1ccc(SC2=CC=CC2C2=N[C@@H](C(C)C)CO2)cc1.
What is the InChIKey of (4S)-2-[2-(4-methylphenyl)sulfanylcyclopenta-2,4-dien-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The InChIKey is MPNRLKXLEOKWID-OEMAIJDKSA-N. The full InChI is InChI=1S/C18H21NOS/c1-12(2)16-11-20-18(19-16)15-5-4-6-17(15)21-14-9-7-13(3)8-10-14/h4-10,12,15-16H,11H2,1-3H3/t15?,16-/m1/s1.
What are the key properties of (4S)-2-[2-(4-methylphenyl)sulfanylcyclopenta-2,4-dien-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
(4S)-2-[2-(4-methylphenyl)sulfanylcyclopenta-2,4-dien-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole has a molecular weight of 299.44 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[2-(4-methylphenyl)sulfanylcyclopenta-2,4-dien-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 100954890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).