N-butyl-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide

C20H20N4O4S2 — CID 3911228

IUPACN-butyl-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESCCCCNC(=O)CSc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2s1
InChIInChI=1S/C20H20N4O4S2/c1-2-3-8-21-19(26)12-29-20-23-16-6-4-14(10-18(16)30-20)22-11-13-9-15(24(27)28)5-7-17(13)25/h4-7,9-11,25H,2-3,8,12H2,1H3,(H,21,26)/b22-11+
InChIKeyXDCWGMKHZANWOD-SSDVNMTOSA-N
MW444.54 g/mol
LogP4.67
Rot. Bonds9

About N-butyl-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide

N-butyl-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (PubChem CID 3911228) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-butyl-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
PubChem CID3911228
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC NameN-butyl-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESCCCCNC(=O)CSc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2s1
InChIInChI=1S/C20H20N4O4S2/c1-2-3-8-21-19(26)12-29-20-23-16-6-4-14(10-18(16)30-20)22-11-13-9-15(24(27)28)5-7-17(13)25/h4-7,9-11,25H,2-3,8,12H2,1H3,(H,21,26)/b22-11+
InChIKeyXDCWGMKHZANWOD-SSDVNMTOSA-N
XLogP4.67
TPSA117.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

2-[(2-Octylsulfanyl-1,3-benzothiazol-6-yl)iminomethyl]phenol
CID 331973
2-[2-Hydroxy-5-(acetylamino)phenyl]benzothiazole
CID 677930
2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135545414
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]acetamide
CID 3783354
6-hydroxy-N-[(4-nitrophenyl)methyl]-1,3-benzothiazole-2-carboxamide
CID 177375448
(E)-2-(((2-(methylthio)benzo[d]thiazol-6-yl)imino)methyl)-4-nitrophenol
CID 741409
N-[3-(1,3-Benzothiazol-2-YL)-4-hydroxyphenyl]-2-methylpropanamide
CID 878103
N-(3-(benzo[d]thiazol-2-yl)-4-hydroxyphenyl)-5-nitrothiophene-2-carboxamide
CID 3499792
2-[(6-{[(E)-(2-hydroxyphenyl)methylidene]amino}-1,3-benzothiazol-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 4585278
2-[(E)-{[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]imino}methyl]-4-nitrophenol
CID 614588
N-(2-fluorophenyl)-2-{[6-({2-hydroxy-5-nitrobenzylidene}amino)-1,3-benzothiazol-2-yl]sulfanyl}acetamide
CID 1823224
Phenol, 2-[[[2-(ethylthio)-6-benzothiazolyl]imino]methyl]-
CID 331965

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-butyl-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (CID 3911228) is N-butyl-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-butyl-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-butyl-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is CCCCNC(=O)CSc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2s1.
What is the InChIKey of N-butyl-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The InChIKey is XDCWGMKHZANWOD-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c1-2-3-8-21-19(26)12-29-20-23-16-6-4-14(10-18(16)30-20)22-11-13-9-15(24(27)28)5-7-17(13)25/h4-7,9-11,25H,2-3,8,12H2,1H3,(H,21,26)/b22-11+.
What are the key properties of N-butyl-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
N-butyl-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide has a molecular weight of 444.54 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3911228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).