N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

C19H14N4O4S2 — CID 18582051

IUPACN-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
SMILESCOc1ccc2sc(N(Cc3ccccn3)C(=O)c3ccc([N+](=O)[O-])s3)nc2c1
InChIInChI=1S/C19H14N4O4S2/c1-27-13-5-6-15-14(10-13)21-19(29-15)22(11-12-4-2-3-9-20-12)18(24)16-7-8-17(28-16)23(25)26/h2-10H,11H2,1H3
InChIKeyTYESBJOHIZGJFW-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.52
Rot. Bonds6

About N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 18582051) has the molecular formula C19H14N4O4S2 and a molecular weight of 426.48 g/mol. Its IUPAC name is N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
PubChem CID18582051
Molecular FormulaC19H14N4O4S2
Molecular Weight426.48 g/mol
Exact Mass426.05
IUPAC NameN-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
SMILESCOc1ccc2sc(N(Cc3ccccn3)C(=O)c3ccc([N+](=O)[O-])s3)nc2c1
InChIInChI=1S/C19H14N4O4S2/c1-27-13-5-6-15-14(10-13)21-19(29-15)22(11-12-4-2-3-9-20-12)18(24)16-7-8-17(28-16)23(25)26/h2-10H,11H2,1H3
InChIKeyTYESBJOHIZGJFW-UHFFFAOYSA-N
XLogP4.52
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.52
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

2,5-dimethoxy-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 16849186
N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 41055938
N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 41348131
5-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 41055816
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 41110211
N-(5-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 40700357
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrazine-2-carboxamide
CID 43987585
N-(5-methoxy-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)thiadiazole-5-carboxamide
CID 43987568
N-(5-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)furan-3-carboxamide
CID 43987563
N-(5-methoxy-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 40519222
3,4-difluoro-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986012
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 41056321

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide (CID 18582051) is N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide is COc1ccc2sc(N(Cc3ccccn3)C(=O)c3ccc([N+](=O)[O-])s3)nc2c1.
What is the InChIKey of N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is TYESBJOHIZGJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O4S2/c1-27-13-5-6-15-14(10-13)21-19(29-15)22(11-12-4-2-3-9-20-12)18(24)16-7-8-17(28-16)23(25)26/h2-10H,11H2,1H3.
What are the key properties of N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?
N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 18582051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).