N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide

C19H18N4O5S2 — CID 56572354

IUPACN-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(CSCC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N4O5S2/c1-11(24)20-13-4-5-14-17(8-13)30-19(21-14)22-18(25)10-29-9-12-3-6-16(28-2)15(7-12)23(26)27/h3-8H,9-10H2,1-2H3,(H,20,24)(H,21,22,25)
InChIKeyPGGUXBGZRMGMIR-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.04
Rot. Bonds8

About N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide

N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 56572354) has the molecular formula C19H18N4O5S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
PubChem CID56572354
Molecular FormulaC19H18N4O5S2
Molecular Weight446.51 g/mol
Exact Mass446.07
IUPAC NameN-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(CSCC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N4O5S2/c1-11(24)20-13-4-5-14-17(8-13)30-19(21-14)22-18(25)10-29-9-12-3-6-16(28-2)15(7-12)23(26)27/h3-8H,9-10H2,1-2H3,(H,20,24)(H,21,22,25)
InChIKeyPGGUXBGZRMGMIR-UHFFFAOYSA-N
XLogP4.04
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 46686369
N-(6-acetamido-1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide
CID 5239584
N-[3-chloro-4-(dimethylamino)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 52668568
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 46686654
N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 3290714
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 55677425
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide
CID 55969851
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 46686164
N-[4-(dimethylsulfamoyl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 39091699
N-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55513732
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)acetamide
CID 51336701
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 46422627

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide (CID 56572354) is N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide is COc1ccc(CSCC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)cc1[N+](=O)[O-].
What is the InChIKey of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is PGGUXBGZRMGMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S2/c1-11(24)20-13-4-5-14-17(8-13)30-19(21-14)22-18(25)10-29-9-12-3-6-16(28-2)15(7-12)23(26)27/h3-8H,9-10H2,1-2H3,(H,20,24)(H,21,22,25).
What are the key properties of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 446.51 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 56572354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).