N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)furan-2-carboxamide

C20H16N4O5S — CID 41056445

IUPACN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)furan-2-carboxamide
SMILESCOc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3ccc([N+](=O)[O-])o3)nc12
InChIInChI=1S/C20H16N4O5S/c1-12-6-7-14(28-2)17-18(12)30-20(22-17)23(11-13-5-3-4-10-21-13)19(25)15-8-9-16(29-15)24(26)27/h3-10H,11H2,1-2H3
InChIKeyQQZJWMFFBQBSQN-UHFFFAOYSA-N
MW424.44 g/mol
LogP4.36
Rot. Bonds6

About N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)furan-2-carboxamide

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)furan-2-carboxamide (PubChem CID 41056445) has the molecular formula C20H16N4O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)furan-2-carboxamide
PubChem CID41056445
Molecular FormulaC20H16N4O5S
Molecular Weight424.44 g/mol
Exact Mass424.08
IUPAC NameN-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)furan-2-carboxamide
SMILESCOc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3ccc([N+](=O)[O-])o3)nc12
InChIInChI=1S/C20H16N4O5S/c1-12-6-7-14(28-2)17-18(12)30-20(22-17)23(11-13-5-3-4-10-21-13)19(25)15-8-9-16(29-15)24(26)27/h3-10H,11H2,1-2H3
InChIKeyQQZJWMFFBQBSQN-UHFFFAOYSA-N
XLogP4.36
TPSA111.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-(1,3-benzodioxol-5-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41108329
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide
CID 41344663
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 43986549
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 18577407
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)quinoxaline-2-carboxamide
CID 43987472
5-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 18582207
2-ethyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
CID 42111294
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-5-nitrofuran-2-carboxamide
CID 30712721
3,4-difluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986008
3-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519412
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide
CID 41343122
2-ethylsulfanyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41047599

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)furan-2-carboxamide?
The IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)furan-2-carboxamide (CID 41056445) is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)furan-2-carboxamide?
The canonical SMILES for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)furan-2-carboxamide is COc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3ccc([N+](=O)[O-])o3)nc12.
What is the InChIKey of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)furan-2-carboxamide?
The InChIKey is QQZJWMFFBQBSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5S/c1-12-6-7-14(28-2)17-18(12)30-20(22-17)23(11-13-5-3-4-10-21-13)19(25)15-8-9-16(29-15)24(26)27/h3-10H,11H2,1-2H3.
What are the key properties of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)furan-2-carboxamide?
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)furan-2-carboxamide has a molecular weight of 424.44 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 41056445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).