N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-iodobenzamide

C20H14ClIN2O2S — CID 30712434

IUPACN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-iodobenzamide
SMILESCc1c(Cl)ccc2sc(N(Cc3ccco3)C(=O)c3ccccc3I)nc12
InChIInChI=1S/C20H14ClIN2O2S/c1-12-15(21)8-9-17-18(12)23-20(27-17)24(11-13-5-4-10-26-13)19(25)14-6-2-3-7-16(14)22/h2-10H,11H2,1H3
InChIKeyYSYHZQGSWWLMEQ-UHFFFAOYSA-N
MW508.77 g/mol
LogP6.30
Rot. Bonds4

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-iodobenzamide

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-iodobenzamide (PubChem CID 30712434) has the molecular formula C20H14ClIN2O2S and a molecular weight of 508.77 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-iodobenzamide.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-iodobenzamide
PubChem CID30712434
Molecular FormulaC20H14ClIN2O2S
Molecular Weight508.77 g/mol
Exact Mass507.95
IUPAC NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-iodobenzamide
SMILESCc1c(Cl)ccc2sc(N(Cc3ccco3)C(=O)c3ccccc3I)nc12
InChIInChI=1S/C20H14ClIN2O2S/c1-12-15(21)8-9-17-18(12)23-20(27-17)24(11-13-5-4-10-26-13)19(25)14-6-2-3-7-16(14)22/h2-10H,11H2,1H3
InChIKeyYSYHZQGSWWLMEQ-UHFFFAOYSA-N
XLogP6.30
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.77
LogP ≤ 56.30
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

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(furan-2-ylmethyl)benzamide
CID 30712553
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16839106
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 30712366
N-benzyl-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 7615851
2-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 30710060
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-phenylacetamide
CID 30712031
4-(azepan-1-ylsulfonyl)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 44949526
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)sulfonylamino]-N-(furan-2-ylmethyl)benzamide
CID 44949553
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide
CID 30712492
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2,3-dimethoxybenzamide
CID 30712059
2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41117465
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-fluoro-N-(furan-2-ylmethyl)benzamide
CID 30709797

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-iodobenzamide?
The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-iodobenzamide (CID 30712434) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-iodobenzamide.
What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-iodobenzamide?
The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-iodobenzamide is Cc1c(Cl)ccc2sc(N(Cc3ccco3)C(=O)c3ccccc3I)nc12.
What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-iodobenzamide?
The InChIKey is YSYHZQGSWWLMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClIN2O2S/c1-12-15(21)8-9-17-18(12)23-20(27-17)24(11-13-5-4-10-26-13)19(25)14-6-2-3-7-16(14)22/h2-10H,11H2,1H3.
What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-iodobenzamide?
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-iodobenzamide has a molecular weight of 508.77 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-2-iodobenzamide is sourced from PubChem (CID 30712434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).