N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide

C19H19N3O4S — CID 40996660

IUPACN-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(CCCC)ccc21
InChIInChI=1S/C19H19N3O4S/c1-3-5-6-13-7-8-14-16(12-13)27-19(21(14)11-4-2)20-18(23)15-9-10-17(26-15)22(24)25/h4,7-10,12H,2-3,5-6,11H2,1H3/b20-19-
InChIKeyLFGSEVQGNNMIBM-VXPUYCOJSA-N
MW385.45 g/mol
LogP4.47
Rot. Bonds7

About N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide

N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide (PubChem CID 40996660) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
PubChem CID40996660
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC NameN-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(CCCC)ccc21
InChIInChI=1S/C19H19N3O4S/c1-3-5-6-13-7-8-14-16(12-13)27-19(21(14)11-4-2)20-18(23)15-9-10-17(26-15)22(24)25/h4,7-10,12H,2-3,5-6,11H2,1H3/b20-19-
InChIKeyLFGSEVQGNNMIBM-VXPUYCOJSA-N
XLogP4.47
TPSA90.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 40997012
5-nitro-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)furan-2-carboxamide
CID 2151214
methyl 3-(2-methoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 4144993
methyl 3-(2-ethoxyethyl)-2-(5-nitrofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 4986082
N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045488
N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetamide
CID 43942566
methyl 2-[2-(5-nitrofuran-2-carbonyl)imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 3686298
N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-5-nitrofuran-2-carboxamide
CID 41126046
methyl 2-[6-butyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40996954
5-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 4146901
2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944856
N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide
CID 16851867

Frequently Asked Questions

What is the IUPAC name of N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide (CID 40996660) is N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide is C=CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(CCCC)ccc21.
What is the InChIKey of N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide?
The InChIKey is LFGSEVQGNNMIBM-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-3-5-6-13-7-8-14-16(12-13)27-19(21(14)11-4-2)20-18(23)15-9-10-17(26-15)22(24)25/h4,7-10,12H,2-3,5-6,11H2,1H3/b20-19-.
What are the key properties of N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide?
N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide has a molecular weight of 385.45 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-butyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 40996660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).