2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]acetamide

C29H22N8O4S3 — CID 136703521

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]acetamide
SMILESCc1c(-c2nc(NC(=O)CSc3nc4ccccc4s3)sc2/N=N/c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H22N8O4S3/c1-17-24(27(39)36(35(17)2)19-8-4-3-5-9-19)25-26(34-33-18-12-14-20(15-13-18)37(40)41)44-28(32-25)31-23(38)16-42-29-30-21-10-6-7-11-22(21)43-29/h3-15H,16H2,1-2H3,(H,31,32,38)/b34-33+
InChIKeyUAKASDCMGXCQMP-JEIPZWNWSA-N
MW642.75 g/mol
LogP7.27
Rot. Bonds9

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 136703521) has the molecular formula C29H22N8O4S3 and a molecular weight of 642.75 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]acetamide
PubChem CID136703521
Molecular FormulaC29H22N8O4S3
Molecular Weight642.75 g/mol
Exact Mass642.09
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]acetamide
SMILESCc1c(-c2nc(NC(=O)CSc3nc4ccccc4s3)sc2/N=N/c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H22N8O4S3/c1-17-24(27(39)36(35(17)2)19-8-4-3-5-9-19)25-26(34-33-18-12-14-20(15-13-18)37(40)41)44-28(32-25)31-23(38)16-42-29-30-21-10-6-7-11-22(21)43-29/h3-15H,16H2,1-2H3,(H,31,32,38)/b34-33+
InChIKeyUAKASDCMGXCQMP-JEIPZWNWSA-N
XLogP7.27
TPSA149.67 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 9458877
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-4-nitrophenyl)acetamide
CID 4912372
N-[2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-methylbenzamide
CID 3426528
2-[[6-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 99654998
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-5-methyl-1,3-thiazol-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 112818794
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 974241
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 2162590
N-(2,6-dimethylphenyl)-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 2261616
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 1238182
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 1106017
N-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21167259
N-(2-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 1121361

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]acetamide (CID 136703521) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]acetamide is Cc1c(-c2nc(NC(=O)CSc3nc4ccccc4s3)sc2/N=N/c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is UAKASDCMGXCQMP-JEIPZWNWSA-N. The full InChI is InChI=1S/C29H22N8O4S3/c1-17-24(27(39)36(35(17)2)19-8-4-3-5-9-19)25-26(34-33-18-12-14-20(15-13-18)37(40)41)44-28(32-25)31-23(38)16-42-29-30-21-10-6-7-11-22(21)43-29/h3-15H,16H2,1-2H3,(H,31,32,38)/b34-33+.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 642.75 g/mol, XLogP of 7.27, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-nitrophenyl)diazenyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 136703521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).