[3-(1,3-benzothiazole-2-carbonyl)-1-phenylpyrazol-4-yl]-(furan-2-yl)methanone

C22H13N3O3S — CID 1214574

IUPAC[3-(1,3-benzothiazole-2-carbonyl)-1-phenylpyrazol-4-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)c1cn(-c2ccccc2)nc1C(=O)c1nc2ccccc2s1
InChIInChI=1S/C22H13N3O3S/c26-20(17-10-6-12-28-17)15-13-25(14-7-2-1-3-8-14)24-19(15)21(27)22-23-16-9-4-5-11-18(16)29-22/h1-13H
InChIKeyBMPIZTCXBSACNP-UHFFFAOYSA-N
MW399.43 g/mol
LogP4.54
Rot. Bonds5

About [3-(1,3-benzothiazole-2-carbonyl)-1-phenylpyrazol-4-yl]-(furan-2-yl)methanone

[3-(1,3-benzothiazole-2-carbonyl)-1-phenylpyrazol-4-yl]-(furan-2-yl)methanone (PubChem CID 1214574) has the molecular formula C22H13N3O3S and a molecular weight of 399.43 g/mol. Its IUPAC name is [3-(1,3-benzothiazole-2-carbonyl)-1-phenylpyrazol-4-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[3-(1,3-benzothiazole-2-carbonyl)-1-phenylpyrazol-4-yl]-(furan-2-yl)methanone
PubChem CID1214574
Molecular FormulaC22H13N3O3S
Molecular Weight399.43 g/mol
Exact Mass399.07
IUPAC Name[3-(1,3-benzothiazole-2-carbonyl)-1-phenylpyrazol-4-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)c1cn(-c2ccccc2)nc1C(=O)c1nc2ccccc2s1
InChIInChI=1S/C22H13N3O3S/c26-20(17-10-6-12-28-17)15-13-25(14-7-2-1-3-8-14)24-19(15)21(27)22-23-16-9-4-5-11-18(16)29-22/h1-13H
InChIKeyBMPIZTCXBSACNP-UHFFFAOYSA-N
XLogP4.54
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazole-2-carbonyl)-1-phenylpyrazol-4-yl]-(furan-2-yl)methanone?
The IUPAC name of [3-(1,3-benzothiazole-2-carbonyl)-1-phenylpyrazol-4-yl]-(furan-2-yl)methanone (CID 1214574) is [3-(1,3-benzothiazole-2-carbonyl)-1-phenylpyrazol-4-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [3-(1,3-benzothiazole-2-carbonyl)-1-phenylpyrazol-4-yl]-(furan-2-yl)methanone?
The canonical SMILES for [3-(1,3-benzothiazole-2-carbonyl)-1-phenylpyrazol-4-yl]-(furan-2-yl)methanone is O=C(c1ccco1)c1cn(-c2ccccc2)nc1C(=O)c1nc2ccccc2s1.
What is the InChIKey of [3-(1,3-benzothiazole-2-carbonyl)-1-phenylpyrazol-4-yl]-(furan-2-yl)methanone?
The InChIKey is BMPIZTCXBSACNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3O3S/c26-20(17-10-6-12-28-17)15-13-25(14-7-2-1-3-8-14)24-19(15)21(27)22-23-16-9-4-5-11-18(16)29-22/h1-13H.
What are the key properties of [3-(1,3-benzothiazole-2-carbonyl)-1-phenylpyrazol-4-yl]-(furan-2-yl)methanone?
[3-(1,3-benzothiazole-2-carbonyl)-1-phenylpyrazol-4-yl]-(furan-2-yl)methanone has a molecular weight of 399.43 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazole-2-carbonyl)-1-phenylpyrazol-4-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 1214574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).