N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide

C21H15ClIN3O2S — CID 43995120

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide
SMILESCOc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)c3ccccc3I)nc12
InChIInChI=1S/C21H15ClIN3O2S/c1-28-17-9-8-15(22)19-18(17)25-21(29-19)26(12-13-5-4-10-24-11-13)20(27)14-6-2-3-7-16(14)23/h2-11H,12H2,1H3
InChIKeyXYXUWZSXDPOOIG-UHFFFAOYSA-N
MW535.79 g/mol
LogP5.80
Rot. Bonds5

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43995120) has the molecular formula C21H15ClIN3O2S and a molecular weight of 535.79 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide
PubChem CID43995120
Molecular FormulaC21H15ClIN3O2S
Molecular Weight535.79 g/mol
Exact Mass534.96
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide
SMILESCOc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)c3ccccc3I)nc12
InChIInChI=1S/C21H15ClIN3O2S/c1-28-17-9-8-15(22)19-18(17)25-21(29-19)26(12-13-5-4-10-24-11-13)20(27)14-6-2-3-7-16(14)23/h2-11H,12H2,1H3
InChIKeyXYXUWZSXDPOOIG-UHFFFAOYSA-N
XLogP5.80
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.79
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 16802787
2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40996119
4-chloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 41019013
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 40508365
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43966712
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 43967170
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-1-methyl-N-(pyridin-3-ylmethyl)imidazole-2-carboxamide
CID 43967994
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-ethoxy-N-(pyridin-3-ylmethyl)naphthalene-1-carboxamide
CID 43967078
2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 43967841
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 41319315
4-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40996101
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
CID 43995106

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide (CID 43995120) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide is COc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)c3ccccc3I)nc12.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is XYXUWZSXDPOOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClIN3O2S/c1-28-17-9-8-15(22)19-18(17)25-21(29-19)26(12-13-5-4-10-24-11-13)20(27)14-6-2-3-7-16(14)23/h2-11H,12H2,1H3.
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 535.79 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43995120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).