N-(1,3-benzothiazol-2-yl)-2-chloro-5-nitro-N-(pyridin-2-ylmethyl)benzamide

C20H13ClN4O3S — CID 43985956

IUPACN-(1,3-benzothiazol-2-yl)-2-chloro-5-nitro-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N(Cc1ccccn1)c1nc2ccccc2s1
InChIInChI=1S/C20H13ClN4O3S/c21-16-9-8-14(25(27)28)11-15(16)19(26)24(12-13-5-3-4-10-22-13)20-23-17-6-1-2-7-18(17)29-20/h1-11H,12H2
InChIKeySYTKHBAIJURSEE-UHFFFAOYSA-N
MW424.87 g/mol
LogP5.10
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-2-chloro-5-nitro-N-(pyridin-2-ylmethyl)benzamide

N-(1,3-benzothiazol-2-yl)-2-chloro-5-nitro-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43985956) has the molecular formula C20H13ClN4O3S and a molecular weight of 424.87 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-chloro-5-nitro-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-chloro-5-nitro-N-(pyridin-2-ylmethyl)benzamide
PubChem CID43985956
Molecular FormulaC20H13ClN4O3S
Molecular Weight424.87 g/mol
Exact Mass424.04
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-chloro-5-nitro-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N(Cc1ccccn1)c1nc2ccccc2s1
InChIInChI=1S/C20H13ClN4O3S/c21-16-9-8-14(25(27)28)11-15(16)19(26)24(12-13-5-3-4-10-22-13)20-23-17-6-1-2-7-18(17)29-20/h1-11H,12H2
InChIKeySYTKHBAIJURSEE-UHFFFAOYSA-N
XLogP5.10
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.87
LogP ≤ 55.10
H-Bond Donors ≤ 50
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-(1,3-benzothiazol-2-yl)-2,5-dichloro-N-(pyridin-2-ylmethyl)benzamide
CID 41004764
N-(1,3-benzothiazol-2-yl)-2,5-dichloro-N-(pyridin-2-ylmethyl)thiophene-3-carboxamide
CID 43985949
5-chloro-2-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986531
N-(6-chloro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 41055926
N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 41055955
3,5-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986453
3-methoxy-1-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 43987628
(E)-N-(1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 18576660
2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055700
N-(6-methyl-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide
CID 41055738
N-(1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 40512387
5-bromo-2-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986481

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-chloro-5-nitro-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-chloro-5-nitro-N-(pyridin-2-ylmethyl)benzamide (CID 43985956) is N-(1,3-benzothiazol-2-yl)-2-chloro-5-nitro-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-chloro-5-nitro-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-chloro-5-nitro-N-(pyridin-2-ylmethyl)benzamide is O=C(c1cc([N+](=O)[O-])ccc1Cl)N(Cc1ccccn1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-chloro-5-nitro-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is SYTKHBAIJURSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4O3S/c21-16-9-8-14(25(27)28)11-15(16)19(26)24(12-13-5-3-4-10-22-13)20-23-17-6-1-2-7-18(17)29-20/h1-11H,12H2.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-chloro-5-nitro-N-(pyridin-2-ylmethyl)benzamide?
N-(1,3-benzothiazol-2-yl)-2-chloro-5-nitro-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 424.87 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-chloro-5-nitro-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43985956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).