[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium

C19H14IN2O2S2+ — CID 87394436

IUPAC[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium
SMILESCOc1ccc2nc(NC(=O)c3cccc([I+]c4cccs4)c3)sc2c1
InChIInChI=1S/C19H13IN2O2S2/c1-24-14-7-8-15-16(11-14)26-19(21-15)22-18(23)12-4-2-5-13(10-12)20-17-6-3-9-25-17/h2-11H,1H3/p+1
InChIKeyZRVROVRTSWERFJ-UHFFFAOYSA-O
MW493.37 g/mol
LogP1.75
Rot. Bonds5

About [3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium

[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium (PubChem CID 87394436) has the molecular formula C19H14IN2O2S2+ and a molecular weight of 493.37 g/mol. Its IUPAC name is [3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium.

Molecular Properties

Compound Name[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium
PubChem CID87394436
Molecular FormulaC19H14IN2O2S2+
Molecular Weight493.37 g/mol
Exact Mass492.95
IUPAC Name[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium
SMILESCOc1ccc2nc(NC(=O)c3cccc([I+]c4cccs4)c3)sc2c1
InChIInChI=1S/C19H13IN2O2S2/c1-24-14-7-8-15-16(11-14)26-19(21-15)22-18(23)12-4-2-5-13(10-12)20-17-6-3-9-25-17/h2-11H,1H3/p+1
InChIKeyZRVROVRTSWERFJ-UHFFFAOYSA-O
XLogP1.75
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.37
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium perchlorate
CID 87393973
tris([4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium);bis([3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium);bis(4-methylbenzenesulfonate);bis(trifluoromethanesulfonate);bromide
CID 159465569
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)benzamide
CID 3515602
3-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7578979
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea
CID 20885064
3-(2-iodophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 87394940
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 142948743
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyl]benzamide
CID 91335241
2,6-difluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 741712
[4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-(3-methylphenyl)iodanium;4-methylbenzenesulfonate
CID 159122678
4-fluoro-3-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 87059661

Frequently Asked Questions

What is the IUPAC name of [3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium?
The IUPAC name of [3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium (CID 87394436) is [3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium.
What is the SMILES notation for [3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium?
The canonical SMILES for [3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium is COc1ccc2nc(NC(=O)c3cccc([I+]c4cccs4)c3)sc2c1.
What is the InChIKey of [3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium?
The InChIKey is ZRVROVRTSWERFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H13IN2O2S2/c1-24-14-7-8-15-16(11-14)26-19(21-15)22-18(23)12-4-2-5-13(10-12)20-17-6-3-9-25-17/h2-11H,1H3/p+1.
What are the key properties of [3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium?
[3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium has a molecular weight of 493.37 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-thiophen-2-yliodanium is sourced from PubChem (CID 87394436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).