2-[(2R,4S)-2-ethyl-2-methylthian-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole

C18H23NOS2 — CID 912115

IUPAC2-[(2R,4S)-2-ethyl-2-methylthian-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole
SMILESCC[C@]1(C)C[C@@H](c2nc(-c3ccc(OC)cc3)cs2)CCS1
InChIInChI=1S/C18H23NOS2/c1-4-18(2)11-14(9-10-22-18)17-19-16(12-21-17)13-5-7-15(20-3)8-6-13/h5-8,12,14H,4,9-11H2,1-3H3/t14-,18+/m0/s1
InChIKeyGEJIIDBCVDGQKV-KBXCAEBGSA-N
MW333.52 g/mol
LogP5.60
Rot. Bonds4

About 2-[(2R,4S)-2-ethyl-2-methylthian-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole

2-[(2R,4S)-2-ethyl-2-methylthian-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole (PubChem CID 912115) has the molecular formula C18H23NOS2 and a molecular weight of 333.52 g/mol. Its IUPAC name is 2-[(2R,4S)-2-ethyl-2-methylthian-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(2R,4S)-2-ethyl-2-methylthian-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole
PubChem CID912115
Molecular FormulaC18H23NOS2
Molecular Weight333.52 g/mol
Exact Mass333.12
IUPAC Name2-[(2R,4S)-2-ethyl-2-methylthian-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole
SMILESCC[C@]1(C)C[C@@H](c2nc(-c3ccc(OC)cc3)cs2)CCS1
InChIInChI=1S/C18H23NOS2/c1-4-18(2)11-14(9-10-22-18)17-19-16(12-21-17)13-5-7-15(20-3)8-6-13/h5-8,12,14H,4,9-11H2,1-3H3/t14-,18+/m0/s1
InChIKeyGEJIIDBCVDGQKV-KBXCAEBGSA-N
XLogP5.60
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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4-(4-chlorophenyl)-2-(2,2-dimethyloxan-4-yl)-1,3-thiazole
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[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]hydrazine
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[4-(2-cyclobutyl-1,3-thiazol-4-yl)phenyl]methanamine
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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-2-ethyl-2-methylthian-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 2-[(2R,4S)-2-ethyl-2-methylthian-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole (CID 912115) is 2-[(2R,4S)-2-ethyl-2-methylthian-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[(2R,4S)-2-ethyl-2-methylthian-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 2-[(2R,4S)-2-ethyl-2-methylthian-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole is CC[C@]1(C)C[C@@H](c2nc(-c3ccc(OC)cc3)cs2)CCS1.
What is the InChIKey of 2-[(2R,4S)-2-ethyl-2-methylthian-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
The InChIKey is GEJIIDBCVDGQKV-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H23NOS2/c1-4-18(2)11-14(9-10-22-18)17-19-16(12-21-17)13-5-7-15(20-3)8-6-13/h5-8,12,14H,4,9-11H2,1-3H3/t14-,18+/m0/s1.
What are the key properties of 2-[(2R,4S)-2-ethyl-2-methylthian-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
2-[(2R,4S)-2-ethyl-2-methylthian-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole has a molecular weight of 333.52 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-2-ethyl-2-methylthian-4-yl]-4-(4-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 912115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).