N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-2-ylmethyl)benzamide

C20H13ClIN3OS — CID 41055534

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(c1ccccc1I)N(Cc1ccccn1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C20H13ClIN3OS/c21-15-8-5-10-17-18(15)24-20(27-17)25(12-13-6-3-4-11-23-13)19(26)14-7-1-2-9-16(14)22/h1-11H,12H2
InChIKeyFOCGJFVWVKCBPL-UHFFFAOYSA-N
MW505.77 g/mol
LogP5.80
Rot. Bonds4

About N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-2-ylmethyl)benzamide

N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41055534) has the molecular formula C20H13ClIN3OS and a molecular weight of 505.77 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-2-ylmethyl)benzamide
PubChem CID41055534
Molecular FormulaC20H13ClIN3OS
Molecular Weight505.77 g/mol
Exact Mass504.95
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(c1ccccc1I)N(Cc1ccccn1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C20H13ClIN3OS/c21-15-8-5-10-17-18(15)24-20(27-17)25(12-13-6-3-4-11-23-13)19(26)14-7-1-2-9-16(14)22/h1-11H,12H2
InChIKeyFOCGJFVWVKCBPL-UHFFFAOYSA-N
XLogP5.80
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.77
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986492
5-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 41055502
N-(4-chloro-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide
CID 41055540
N-(4-chloro-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-2-ylmethyl)benzamide
CID 43986002
N-(4-chloro-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)thiadiazole-5-carboxamide
CID 43987288
N-(4-chloro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 41127157
N-(4-chloro-1,3-benzothiazol-2-yl)-2-[methyl(methylsulfonyl)amino]-N-(pyridin-2-ylmethyl)acetamide
CID 43987293
2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055381
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 43986700
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(pyridin-2-ylmethyl)acetamide
CID 43986752
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)naphthalene-1-carboxamide
CID 41055349
N-(4-chloro-1,3-benzothiazol-2-yl)-4-phenylsulfanyl-N-(pyridin-2-ylmethyl)butanamide
CID 41086010

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-2-ylmethyl)benzamide (CID 41055534) is N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-2-ylmethyl)benzamide is O=C(c1ccccc1I)N(Cc1ccccn1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is FOCGJFVWVKCBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClIN3OS/c21-15-8-5-10-17-18(15)24-20(27-17)25(12-13-6-3-4-11-23-13)19(26)14-7-1-2-9-16(14)22/h1-11H,12H2.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-2-ylmethyl)benzamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 505.77 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41055534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).