N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-(4-nitrophenyl)furan-2-carboxamide

C18H12N4O4S — CID 1016140

IUPACN-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-(4-nitrophenyl)furan-2-carboxamide
SMILESCc1ccc2nsnc2c1NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H12N4O4S/c1-10-2-7-13-17(21-27-20-13)16(10)19-18(23)15-9-8-14(26-15)11-3-5-12(6-4-11)22(24)25/h2-9H,1H3,(H,19,23)
InChIKeyVCYDFRKCAAGOLJ-UHFFFAOYSA-N
MW380.39 g/mol
LogP4.42
Rot. Bonds4

About N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-(4-nitrophenyl)furan-2-carboxamide

N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-(4-nitrophenyl)furan-2-carboxamide (PubChem CID 1016140) has the molecular formula C18H12N4O4S and a molecular weight of 380.39 g/mol. Its IUPAC name is N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-(4-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-(4-nitrophenyl)furan-2-carboxamide
PubChem CID1016140
Molecular FormulaC18H12N4O4S
Molecular Weight380.39 g/mol
Exact Mass380.06
IUPAC NameN-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-(4-nitrophenyl)furan-2-carboxamide
SMILESCc1ccc2nsnc2c1NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H12N4O4S/c1-10-2-7-13-17(21-27-20-13)16(10)19-18(23)15-9-8-14(26-15)11-3-5-12(6-4-11)22(24)25/h2-9H,1H3,(H,19,23)
InChIKeyVCYDFRKCAAGOLJ-UHFFFAOYSA-N
XLogP4.42
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-(4-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-(4-nitrophenyl)furan-2-carboxamide (CID 1016140) is N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-(4-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-(4-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-(4-nitrophenyl)furan-2-carboxamide is Cc1ccc2nsnc2c1NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-(4-nitrophenyl)furan-2-carboxamide?
The InChIKey is VCYDFRKCAAGOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O4S/c1-10-2-7-13-17(21-27-20-13)16(10)19-18(23)15-9-8-14(26-15)11-3-5-12(6-4-11)22(24)25/h2-9H,1H3,(H,19,23).
What are the key properties of N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-(4-nitrophenyl)furan-2-carboxamide?
N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-(4-nitrophenyl)furan-2-carboxamide has a molecular weight of 380.39 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-5-(4-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 1016140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).