N-(6-chloro-1,3-benzothiazol-2-yl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]acetamide

C18H19ClN4O3S2 — CID 51894175

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CC(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C18H19ClN4O3S2/c1-10-14(11(2)23(22-10)13-5-6-28(25,26)9-13)8-17(24)21-18-20-15-4-3-12(19)7-16(15)27-18/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,20,21,24)/t13-/m1/s1
InChIKeyJMYWVCUYMOLOIX-CYBMUJFWSA-N
MW438.96 g/mol
LogP3.30
Rot. Bonds4

About N-(6-chloro-1,3-benzothiazol-2-yl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]acetamide

N-(6-chloro-1,3-benzothiazol-2-yl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]acetamide (PubChem CID 51894175) has the molecular formula C18H19ClN4O3S2 and a molecular weight of 438.96 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]acetamide
PubChem CID51894175
Molecular FormulaC18H19ClN4O3S2
Molecular Weight438.96 g/mol
Exact Mass438.06
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CC(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C18H19ClN4O3S2/c1-10-14(11(2)23(22-10)13-5-6-28(25,26)9-13)8-17(24)21-18-20-15-4-3-12(19)7-16(15)27-18/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,20,21,24)/t13-/m1/s1
InChIKeyJMYWVCUYMOLOIX-CYBMUJFWSA-N
XLogP3.30
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 40952904
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 60605775
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 9118132
2-(4-chlorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide
CID 9194549
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 29455630
2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 112802141
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]hydroxylamine
CID 82685721
(3-chlorophenyl)methyl-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-methylazanium
CID 8994588
2-(4-aminopiperidin-1-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 79322232
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-sulfanylphenyl)acetamide
CID 107020051
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 2109067
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 51123615

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]acetamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]acetamide (CID 51894175) is N-(6-chloro-1,3-benzothiazol-2-yl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]acetamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]acetamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]acetamide is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CC(=O)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]acetamide?
The InChIKey is JMYWVCUYMOLOIX-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19ClN4O3S2/c1-10-14(11(2)23(22-10)13-5-6-28(25,26)9-13)8-17(24)21-18-20-15-4-3-12(19)7-16(15)27-18/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,20,21,24)/t13-/m1/s1.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]acetamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]acetamide has a molecular weight of 438.96 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]acetamide is sourced from PubChem (CID 51894175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).