2-[3-iodo-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol

C14H11IN2OS — CID 10339843

IUPAC2-[3-iodo-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol
SMILESCNc1ccc(-c2nc3ccc(O)cc3s2)cc1I
InChIInChI=1S/C14H11IN2OS/c1-16-11-4-2-8(6-10(11)15)14-17-12-5-3-9(18)7-13(12)19-14/h2-7,16,18H,1H3
InChIKeyNHIMJMRYEQDCKQ-UHFFFAOYSA-N
MW382.23 g/mol
LogP4.32
Rot. Bonds2

About 2-[3-iodo-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol

2-[3-iodo-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol (PubChem CID 10339843) has the molecular formula C14H11IN2OS and a molecular weight of 382.23 g/mol. Its IUPAC name is 2-[3-iodo-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name2-[3-iodo-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol
PubChem CID10339843
Molecular FormulaC14H11IN2OS
Molecular Weight382.23 g/mol
Exact Mass381.96
IUPAC Name2-[3-iodo-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol
SMILESCNc1ccc(-c2nc3ccc(O)cc3s2)cc1I
InChIInChI=1S/C14H11IN2OS/c1-16-11-4-2-8(6-10(11)15)14-17-12-5-3-9(18)7-13(12)19-14/h2-7,16,18H,1H3
InChIKeyNHIMJMRYEQDCKQ-UHFFFAOYSA-N
XLogP4.32
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-iodo-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol?
The IUPAC name of 2-[3-iodo-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol (CID 10339843) is 2-[3-iodo-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol.
What is the SMILES notation for 2-[3-iodo-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol?
The canonical SMILES for 2-[3-iodo-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol is CNc1ccc(-c2nc3ccc(O)cc3s2)cc1I.
What is the InChIKey of 2-[3-iodo-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol?
The InChIKey is NHIMJMRYEQDCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN2OS/c1-16-11-4-2-8(6-10(11)15)14-17-12-5-3-9(18)7-13(12)19-14/h2-7,16,18H,1H3.
What are the key properties of 2-[3-iodo-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol?
2-[3-iodo-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol has a molecular weight of 382.23 g/mol, XLogP of 4.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-iodo-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol is sourced from PubChem (CID 10339843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).