(4-methyl-1,3-benzothiazol-5-yl)-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone

C20H17N3O2S — CID 18616035

IUPAC(4-methyl-1,3-benzothiazol-5-yl)-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone
SMILESCc1c(C(=O)c2cnn(C)c2OCc2ccccc2)ccc2scnc12
InChIInChI=1S/C20H17N3O2S/c1-13-15(8-9-17-18(13)21-12-26-17)19(24)16-10-22-23(2)20(16)25-11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3
InChIKeyNEWKFRCKTDNRIZ-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.15
Rot. Bonds5

About (4-methyl-1,3-benzothiazol-5-yl)-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone

(4-methyl-1,3-benzothiazol-5-yl)-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone (PubChem CID 18616035) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is (4-methyl-1,3-benzothiazol-5-yl)-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone.

Molecular Properties

Compound Name(4-methyl-1,3-benzothiazol-5-yl)-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone
PubChem CID18616035
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name(4-methyl-1,3-benzothiazol-5-yl)-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone
SMILESCc1c(C(=O)c2cnn(C)c2OCc2ccccc2)ccc2scnc12
InChIInChI=1S/C20H17N3O2S/c1-13-15(8-9-17-18(13)21-12-26-17)19(24)16-10-22-23(2)20(16)25-11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3
InChIKeyNEWKFRCKTDNRIZ-UHFFFAOYSA-N
XLogP4.15
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,3-benzothiazol-5-yl)-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone?
The IUPAC name of (4-methyl-1,3-benzothiazol-5-yl)-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone (CID 18616035) is (4-methyl-1,3-benzothiazol-5-yl)-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone.
What is the SMILES notation for (4-methyl-1,3-benzothiazol-5-yl)-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone?
The canonical SMILES for (4-methyl-1,3-benzothiazol-5-yl)-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone is Cc1c(C(=O)c2cnn(C)c2OCc2ccccc2)ccc2scnc12.
What is the InChIKey of (4-methyl-1,3-benzothiazol-5-yl)-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone?
The InChIKey is NEWKFRCKTDNRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-13-15(8-9-17-18(13)21-12-26-17)19(24)16-10-22-23(2)20(16)25-11-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3.
What are the key properties of (4-methyl-1,3-benzothiazol-5-yl)-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone?
(4-methyl-1,3-benzothiazol-5-yl)-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone has a molecular weight of 363.44 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,3-benzothiazol-5-yl)-(1-methyl-5-phenylmethoxypyrazol-4-yl)methanone is sourced from PubChem (CID 18616035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).