4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methylbenzamide

C23H19ClN6O2S — CID 59255668

IUPAC4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(NC(C)=O)nc2CC3)c(Cl)c1
InChIInChI=1S/C23H19ClN6O2S/c1-12(31)27-23-28-17-7-6-15-19(14-4-3-9-26-11-14)29-30(20(15)21(17)33-23)18-8-5-13(10-16(18)24)22(32)25-2/h3-5,8-11H,6-7H2,1-2H3,(H,25,32)(H,27,28,31)
InChIKeyQQIKGWZYPCWFCM-UHFFFAOYSA-N
MW478.97 g/mol
LogP4.13
Rot. Bonds4

About 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methylbenzamide

4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methylbenzamide (PubChem CID 59255668) has the molecular formula C23H19ClN6O2S and a molecular weight of 478.97 g/mol. Its IUPAC name is 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methylbenzamide.

Molecular Properties

Compound Name4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methylbenzamide
PubChem CID59255668
Molecular FormulaC23H19ClN6O2S
Molecular Weight478.97 g/mol
Exact Mass478.10
IUPAC Name4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(NC(C)=O)nc2CC3)c(Cl)c1
InChIInChI=1S/C23H19ClN6O2S/c1-12(31)27-23-28-17-7-6-15-19(14-4-3-9-26-11-14)29-30(20(15)21(17)33-23)18-8-5-13(10-16(18)24)22(32)25-2/h3-5,8-11H,6-7H2,1-2H3,(H,25,32)(H,27,28,31)
InChIKeyQQIKGWZYPCWFCM-UHFFFAOYSA-N
XLogP4.13
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.97
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methylbenzamide?
The IUPAC name of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methylbenzamide (CID 59255668) is 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methylbenzamide.
What is the SMILES notation for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methylbenzamide?
The canonical SMILES for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methylbenzamide is CNC(=O)c1ccc(-n2nc(-c3cccnc3)c3c2-c2sc(NC(C)=O)nc2CC3)c(Cl)c1.
What is the InChIKey of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methylbenzamide?
The InChIKey is QQIKGWZYPCWFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O2S/c1-12(31)27-23-28-17-7-6-15-19(14-4-3-9-26-11-14)29-30(20(15)21(17)33-23)18-8-5-13(10-16(18)24)22(32)25-2/h3-5,8-11H,6-7H2,1-2H3,(H,25,32)(H,27,28,31).
What are the key properties of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methylbenzamide?
4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methylbenzamide has a molecular weight of 478.97 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-chloro-N-methylbenzamide is sourced from PubChem (CID 59255668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).