N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-(4-methoxyphenyl)iodanuidylbenzamide

C24H22IN2O4S- — CID 58454712

IUPACN-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-(4-methoxyphenyl)iodanuidylbenzamide
SMILESCCOCOc1ccc2nc(NC(=O)c3cccc([I-]c4ccc(OC)cc4)c3)sc2c1
InChIInChI=1S/C24H22IN2O4S/c1-3-30-15-31-20-11-12-21-22(14-20)32-24(26-21)27-23(28)16-5-4-6-18(13-16)25-17-7-9-19(29-2)10-8-17/h4-14H,3,15H2,1-2H3,(H,26,27,28)/q-1
InChIKeyAZSHFKBQBGBDBX-UHFFFAOYSA-N
MW561.42 g/mol
LogP2.06
Rot. Bonds9

About N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-(4-methoxyphenyl)iodanuidylbenzamide

N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-(4-methoxyphenyl)iodanuidylbenzamide (PubChem CID 58454712) has the molecular formula C24H22IN2O4S- and a molecular weight of 561.42 g/mol. Its IUPAC name is N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-(4-methoxyphenyl)iodanuidylbenzamide.

Molecular Properties

Compound NameN-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-(4-methoxyphenyl)iodanuidylbenzamide
PubChem CID58454712
Molecular FormulaC24H22IN2O4S-
Molecular Weight561.42 g/mol
Exact Mass561.04
IUPAC NameN-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-(4-methoxyphenyl)iodanuidylbenzamide
SMILESCCOCOc1ccc2nc(NC(=O)c3cccc([I-]c4ccc(OC)cc4)c3)sc2c1
InChIInChI=1S/C24H22IN2O4S/c1-3-30-15-31-20-11-12-21-22(14-20)32-24(26-21)27-23(28)16-5-4-6-18(13-16)25-17-7-9-19(29-2)10-8-17/h4-14H,3,15H2,1-2H3,(H,26,27,28)/q-1
InChIKeyAZSHFKBQBGBDBX-UHFFFAOYSA-N
XLogP2.06
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-(4-methoxyphenyl)iodanuidylbenzamide
CID 58454666
N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-[1-(4-methoxyphenyl)ethyl]benzamide
CID 90828040
[4-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-phenyliodanium
CID 87394674
5-[4-[dimethylcarbamoyl(methyl)amino]phenyl]iodanuidyl-N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]pyridine-2-carboxamide
CID 58454662
[3-[[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-(4-methoxyphenyl)iodanium;4-methylbenzenesulfonate
CID 157074397
N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide
CID 91239635
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
3-benzamido-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 1296094
3-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7578979
2-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2163146
N-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-3-methoxybenzamide
CID 17226248
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994

Frequently Asked Questions

What is the IUPAC name of N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-(4-methoxyphenyl)iodanuidylbenzamide?
The IUPAC name of N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-(4-methoxyphenyl)iodanuidylbenzamide (CID 58454712) is N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-(4-methoxyphenyl)iodanuidylbenzamide.
What is the SMILES notation for N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-(4-methoxyphenyl)iodanuidylbenzamide?
The canonical SMILES for N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-(4-methoxyphenyl)iodanuidylbenzamide is CCOCOc1ccc2nc(NC(=O)c3cccc([I-]c4ccc(OC)cc4)c3)sc2c1.
What is the InChIKey of N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-(4-methoxyphenyl)iodanuidylbenzamide?
The InChIKey is AZSHFKBQBGBDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22IN2O4S/c1-3-30-15-31-20-11-12-21-22(14-20)32-24(26-21)27-23(28)16-5-4-6-18(13-16)25-17-7-9-19(29-2)10-8-17/h4-14H,3,15H2,1-2H3,(H,26,27,28)/q-1.
What are the key properties of N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-(4-methoxyphenyl)iodanuidylbenzamide?
N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-(4-methoxyphenyl)iodanuidylbenzamide has a molecular weight of 561.42 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(ethoxymethoxy)-1,3-benzothiazol-2-yl]-3-(4-methoxyphenyl)iodanuidylbenzamide is sourced from PubChem (CID 58454712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).