N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-propoxybenzamide

C23H19IN2O2S — CID 3358025

IUPACN-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)Nc2ccc(I)cc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H19IN2O2S/c1-2-13-28-17-10-7-15(8-11-17)22(27)25-19-12-9-16(24)14-18(19)23-26-20-5-3-4-6-21(20)29-23/h3-12,14H,2,13H2,1H3,(H,25,27)
InChIKeyAPQORGLHYBAMOM-UHFFFAOYSA-N
MW514.39 g/mol
LogP6.61
Rot. Bonds6

About N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-propoxybenzamide

N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-propoxybenzamide (PubChem CID 3358025) has the molecular formula C23H19IN2O2S and a molecular weight of 514.39 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-propoxybenzamide
PubChem CID3358025
Molecular FormulaC23H19IN2O2S
Molecular Weight514.39 g/mol
Exact Mass514.02
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)Nc2ccc(I)cc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H19IN2O2S/c1-2-13-28-17-10-7-15(8-11-17)22(27)25-19-12-9-16(24)14-18(19)23-26-20-5-3-4-6-21(20)29-23/h3-12,14H,2,13H2,1H3,(H,25,27)
InChIKeyAPQORGLHYBAMOM-UHFFFAOYSA-N
XLogP6.61
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.39
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-4-propoxybenzamide
CID 3379093
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-chlorobenzamide
CID 4283027
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3,4-dimethoxybenzamide
CID 4569294
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-4-butoxybenzamide
CID 4233678
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 3248575
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-chloro-4-methoxybenzamide
CID 3994584
N-[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]-4-methylbenzamide
CID 170058376
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-yloxybenzamide
CID 2067664
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propoxybenzamide
CID 2298598
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-phenoxyacetamide
CID 3905750
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-2-methoxybenzamide
CID 3381705
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(trifluoromethoxy)benzamide
CID 16549827

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-propoxybenzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-propoxybenzamide (CID 3358025) is N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-propoxybenzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-propoxybenzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)Nc2ccc(I)cc2-c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-propoxybenzamide?
The InChIKey is APQORGLHYBAMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19IN2O2S/c1-2-13-28-17-10-7-15(8-11-17)22(27)25-19-12-9-16(24)14-18(19)23-26-20-5-3-4-6-21(20)29-23/h3-12,14H,2,13H2,1H3,(H,25,27).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-propoxybenzamide?
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-propoxybenzamide has a molecular weight of 514.39 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-propoxybenzamide is sourced from PubChem (CID 3358025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).