2-[(3S)-3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole

C22H23N3O3S — CID 41062889

IUPAC2-[(3S)-3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2csc(N3N=C(C)C[C@H]3c3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C22H23N3O3S/c1-14-11-19(16-7-10-20(27-3)21(12-16)28-4)25(24-14)22-23-18(13-29-22)15-5-8-17(26-2)9-6-15/h5-10,12-13,19H,11H2,1-4H3/t19-/m0/s1
InChIKeyQDOABTCJUIARSQ-IBGZPJMESA-N
MW409.51 g/mol
LogP5.16
Rot. Bonds6

About 2-[(3S)-3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole

2-[(3S)-3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole (PubChem CID 41062889) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[(3S)-3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[(3S)-3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
PubChem CID41062889
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name2-[(3S)-3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2csc(N3N=C(C)C[C@H]3c3ccc(OC)c(OC)c3)n2)cc1
InChIInChI=1S/C22H23N3O3S/c1-14-11-19(16-7-10-20(27-3)21(12-16)28-4)25(24-14)22-23-18(13-29-22)15-5-8-17(26-2)9-6-15/h5-10,12-13,19H,11H2,1-4H3/t19-/m0/s1
InChIKeyQDOABTCJUIARSQ-IBGZPJMESA-N
XLogP5.16
TPSA56.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.51
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 2-[(3S)-3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole (CID 41062889) is 2-[(3S)-3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[(3S)-3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 2-[(3S)-3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole is COc1ccc(-c2csc(N3N=C(C)C[C@H]3c3ccc(OC)c(OC)c3)n2)cc1.
What is the InChIKey of 2-[(3S)-3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
The InChIKey is QDOABTCJUIARSQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-14-11-19(16-7-10-20(27-3)21(12-16)28-4)25(24-14)22-23-18(13-29-22)15-5-8-17(26-2)9-6-15/h5-10,12-13,19H,11H2,1-4H3/t19-/m0/s1.
What are the key properties of 2-[(3S)-3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
2-[(3S)-3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole has a molecular weight of 409.51 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(3,4-dimethoxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 41062889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).