N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-nitrofuran-2-carboxamide

C18H10ClN3O4S — CID 19630916

IUPACN-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1-c1nc2ccccc2s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H10ClN3O4S/c19-10-5-6-12(20-17(23)14-7-8-16(26-14)22(24)25)11(9-10)18-21-13-3-1-2-4-15(13)27-18/h1-9H,(H,20,23)
InChIKeyFAJUVCUOVAALHC-UHFFFAOYSA-N
MW399.82 g/mol
LogP5.37
Rot. Bonds4

About N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-nitrofuran-2-carboxamide

N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-nitrofuran-2-carboxamide (PubChem CID 19630916) has the molecular formula C18H10ClN3O4S and a molecular weight of 399.82 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-nitrofuran-2-carboxamide
PubChem CID19630916
Molecular FormulaC18H10ClN3O4S
Molecular Weight399.82 g/mol
Exact Mass399.01
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1-c1nc2ccccc2s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H10ClN3O4S/c19-10-5-6-12(20-17(23)14-7-8-16(26-14)22(24)25)11(9-10)18-21-13-3-1-2-4-15(13)27-18/h1-9H,(H,20,23)
InChIKeyFAJUVCUOVAALHC-UHFFFAOYSA-N
XLogP5.37
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.82
LogP ≤ 55.37
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

N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 5016796
5-(1,3-benzothiazol-2-yl)-N-(4-chloro-2-fluorophenyl)furan-2-carboxamide
CID 9077612
N-(4-chloro-2-iodophenyl)-5-nitrofuran-2-carboxamide
CID 113257818
N-(2-bromo-4-chlorophenyl)-5-nitrofuran-2-carboxamide
CID 81028624
N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3,5-dimethoxybenzamide
CID 22778187
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chlorobenzamide
CID 4283027
N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]butanamide
CID 918649
N-[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 2911609
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chloro-3-nitrobenzamide
CID 3668346
(E)-N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-3-(4-chlorophenyl)prop-2-enamide
CID 22778274
N-[4-(1,3-benzothiazol-2-yl)-2-chlorophenyl]-5-bromofuran-2-carboxamide
CID 46364001
5-(1,3-benzothiazol-2-yl)-N-(2-methyl-3-nitrophenyl)furan-2-carboxamide
CID 9083698

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-nitrofuran-2-carboxamide (CID 19630916) is N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-nitrofuran-2-carboxamide is O=C(Nc1ccc(Cl)cc1-c1nc2ccccc2s1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is FAJUVCUOVAALHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClN3O4S/c19-10-5-6-12(20-17(23)14-7-8-16(26-14)22(24)25)11(9-10)18-21-13-3-1-2-4-15(13)27-18/h1-9H,(H,20,23).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-nitrofuran-2-carboxamide?
N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 399.82 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 19630916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).