N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-(4-formyl-3-phenylpyrazol-1-yl)acetamide

C19H12Cl2N4O2S — CID 10410476

IUPACN-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-(4-formyl-3-phenylpyrazol-1-yl)acetamide
SMILESO=Cc1cn(CC(=O)Nc2nc3cc(Cl)c(Cl)cc3s2)nc1-c1ccccc1
InChIInChI=1S/C19H12Cl2N4O2S/c20-13-6-15-16(7-14(13)21)28-19(22-15)23-17(27)9-25-8-12(10-26)18(24-25)11-4-2-1-3-5-11/h1-8,10H,9H2,(H,22,23,27)
InChIKeyZKGZWTGSGSFTQF-UHFFFAOYSA-N
MW431.30 g/mol
LogP4.92
Rot. Bonds5

About N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-(4-formyl-3-phenylpyrazol-1-yl)acetamide

N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-(4-formyl-3-phenylpyrazol-1-yl)acetamide (PubChem CID 10410476) has the molecular formula C19H12Cl2N4O2S and a molecular weight of 431.30 g/mol. Its IUPAC name is N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-(4-formyl-3-phenylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-(4-formyl-3-phenylpyrazol-1-yl)acetamide
PubChem CID10410476
Molecular FormulaC19H12Cl2N4O2S
Molecular Weight431.30 g/mol
Exact Mass430.01
IUPAC NameN-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-(4-formyl-3-phenylpyrazol-1-yl)acetamide
SMILESO=Cc1cn(CC(=O)Nc2nc3cc(Cl)c(Cl)cc3s2)nc1-c1ccccc1
InChIInChI=1S/C19H12Cl2N4O2S/c20-13-6-15-16(7-14(13)21)28-19(22-15)23-17(27)9-25-8-12(10-26)18(24-25)11-4-2-1-3-5-11/h1-8,10H,9H2,(H,22,23,27)
InChIKeyZKGZWTGSGSFTQF-UHFFFAOYSA-N
XLogP4.92
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-3-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 19521013
2-(4-formyl-3-phenylpyrazol-1-yl)acetate
CID 4195588
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 4775242
N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-hydrazinylacetamide
CID 15403567
N-(1,3-benzothiazol-2-yl)-2-(4-phenyltriazol-1-yl)acetamide
CID 162421443
N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-(4-methyl-5-oxoimidazo[4,5-b]pyridin-1-yl)acetamide
CID 87424152
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 38846870
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 42982369
1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62061222
N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2,2-dimethyl-3,3-diphenylpropanamide
CID 59232733
2-(4-phenylpiperazin-1-yl)-N-[2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]acetamide
CID 15180013
2-[[1-carboxy-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid
CID 23573061

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-(4-formyl-3-phenylpyrazol-1-yl)acetamide?
The IUPAC name of N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-(4-formyl-3-phenylpyrazol-1-yl)acetamide (CID 10410476) is N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-(4-formyl-3-phenylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-(4-formyl-3-phenylpyrazol-1-yl)acetamide?
The canonical SMILES for N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-(4-formyl-3-phenylpyrazol-1-yl)acetamide is O=Cc1cn(CC(=O)Nc2nc3cc(Cl)c(Cl)cc3s2)nc1-c1ccccc1.
What is the InChIKey of N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-(4-formyl-3-phenylpyrazol-1-yl)acetamide?
The InChIKey is ZKGZWTGSGSFTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N4O2S/c20-13-6-15-16(7-14(13)21)28-19(22-15)23-17(27)9-25-8-12(10-26)18(24-25)11-4-2-1-3-5-11/h1-8,10H,9H2,(H,22,23,27).
What are the key properties of N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-(4-formyl-3-phenylpyrazol-1-yl)acetamide?
N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-(4-formyl-3-phenylpyrazol-1-yl)acetamide has a molecular weight of 431.30 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dichloro-1,3-benzothiazol-2-yl)-2-(4-formyl-3-phenylpyrazol-1-yl)acetamide is sourced from PubChem (CID 10410476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).