N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)phenyl]acetamide

C21H18N4O4S — CID 10180567

IUPACN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)phenyl]acetamide
SMILESO=C(Cc1ccc(N2C(=O)c3ccccc3S2(=O)=O)cc1)Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C21H18N4O4S/c26-20(22-19-12-17(23-24-19)14-7-8-14)11-13-5-9-15(10-6-13)25-21(27)16-3-1-2-4-18(16)30(25,28)29/h1-6,9-10,12,14H,7-8,11H2,(H2,22,23,24,26)
InChIKeyCNPDNOMRSHUYTA-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.82
Rot. Bonds5

About N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)phenyl]acetamide

N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)phenyl]acetamide (PubChem CID 10180567) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)phenyl]acetamide
PubChem CID10180567
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)phenyl]acetamide
SMILESO=C(Cc1ccc(N2C(=O)c3ccccc3S2(=O)=O)cc1)Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C21H18N4O4S/c26-20(22-19-12-17(23-24-19)14-7-8-14)11-13-5-9-15(10-6-13)25-21(27)16-3-1-2-4-18(16)30(25,28)29/h1-6,9-10,12,14H,7-8,11H2,(H2,22,23,24,26)
InChIKeyCNPDNOMRSHUYTA-UHFFFAOYSA-N
XLogP2.82
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)phenyl]acetamide?
The IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)phenyl]acetamide (CID 10180567) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)phenyl]acetamide.
What is the SMILES notation for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)phenyl]acetamide?
The canonical SMILES for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)phenyl]acetamide is O=C(Cc1ccc(N2C(=O)c3ccccc3S2(=O)=O)cc1)Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)phenyl]acetamide?
The InChIKey is CNPDNOMRSHUYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c26-20(22-19-12-17(23-24-19)14-7-8-14)11-13-5-9-15(10-6-13)25-21(27)16-3-1-2-4-18(16)30(25,28)29/h1-6,9-10,12,14H,7-8,11H2,(H2,22,23,24,26).
What are the key properties of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)phenyl]acetamide?
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)phenyl]acetamide has a molecular weight of 422.47 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 10180567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).