5-(1,3-benzothiazol-2-yl)-N-(2-methyl-3-nitrophenyl)furan-2-carboxamide

C19H13N3O4S — CID 9083698

IUPAC5-(1,3-benzothiazol-2-yl)-N-(2-methyl-3-nitrophenyl)furan-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(-c3nc4ccccc4s3)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H13N3O4S/c1-11-12(6-4-7-14(11)22(24)25)20-18(23)15-9-10-16(26-15)19-21-13-5-2-3-8-17(13)27-19/h2-10H,1H3,(H,20,23)
InChIKeyJPIKVWSMGNDAAF-UHFFFAOYSA-N
MW379.40 g/mol
LogP5.03
Rot. Bonds4

About 5-(1,3-benzothiazol-2-yl)-N-(2-methyl-3-nitrophenyl)furan-2-carboxamide

5-(1,3-benzothiazol-2-yl)-N-(2-methyl-3-nitrophenyl)furan-2-carboxamide (PubChem CID 9083698) has the molecular formula C19H13N3O4S and a molecular weight of 379.40 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-N-(2-methyl-3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-N-(2-methyl-3-nitrophenyl)furan-2-carboxamide
PubChem CID9083698
Molecular FormulaC19H13N3O4S
Molecular Weight379.40 g/mol
Exact Mass379.06
IUPAC Name5-(1,3-benzothiazol-2-yl)-N-(2-methyl-3-nitrophenyl)furan-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(-c3nc4ccccc4s3)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H13N3O4S/c1-11-12(6-4-7-14(11)22(24)25)20-18(23)15-9-10-16(26-15)19-21-13-5-2-3-8-17(13)27-19/h2-10H,1H3,(H,20,23)
InChIKeyJPIKVWSMGNDAAF-UHFFFAOYSA-N
XLogP5.03
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.40
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-(1,3-benzothiazol-2-yl)-N-(3-chloro-2-fluorophenyl)furan-2-carboxamide
CID 9090076
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 2911609
5-(1,3-benzothiazol-2-yl)-N-[2-[(dimethylamino)methyl]phenyl]furan-2-carboxamide
CID 46431780
N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17318481
5-(1,3-benzothiazol-2-yl)-N-(4-chloro-2-fluorophenyl)furan-2-carboxamide
CID 9077612
5-(1,3-benzothiazol-2-yl)-N',N'-dimethylfuran-2-carbohydrazide
CID 9092602
N-(5-benzamido-2-methylphenyl)-5-(1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 60517836
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-(2-methoxy-4-nitrophenyl)furan-2-carboxamide
CID 1349590
N-(3-acetamido-4-fluorophenyl)-5-(1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 55531872
5-(1,3-benzothiazol-2-yl)-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 93255813
5-(1,3-benzothiazol-2-yl)-N,N-dimethylfuran-2-carboxamide
CID 47110700
5-(1,3-benzothiazol-2-yl)-N-cyclopropylfuran-2-carboxamide
CID 9079985

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-(2-methyl-3-nitrophenyl)furan-2-carboxamide?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-N-(2-methyl-3-nitrophenyl)furan-2-carboxamide (CID 9083698) is 5-(1,3-benzothiazol-2-yl)-N-(2-methyl-3-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-N-(2-methyl-3-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-N-(2-methyl-3-nitrophenyl)furan-2-carboxamide is Cc1c(NC(=O)c2ccc(-c3nc4ccccc4s3)o2)cccc1[N+](=O)[O-].
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-N-(2-methyl-3-nitrophenyl)furan-2-carboxamide?
The InChIKey is JPIKVWSMGNDAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O4S/c1-11-12(6-4-7-14(11)22(24)25)20-18(23)15-9-10-16(26-15)19-21-13-5-2-3-8-17(13)27-19/h2-10H,1H3,(H,20,23).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-N-(2-methyl-3-nitrophenyl)furan-2-carboxamide?
5-(1,3-benzothiazol-2-yl)-N-(2-methyl-3-nitrophenyl)furan-2-carboxamide has a molecular weight of 379.40 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-N-(2-methyl-3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 9083698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).