5-iodo-6-methylidenebenzo[b][1,4]benzothiazepine

C14H10INS — CID 145123178

IUPAC5-iodo-6-methylidenebenzo[b][1,4]benzothiazepine
SMILESC=C1c2ccccc2Sc2ccccc2N1I
InChIInChI=1S/C14H10INS/c1-10-11-6-2-4-8-13(11)17-14-9-5-3-7-12(14)16(10)15/h2-9H,1H2
InChIKeyKTWYZVNICVEPFL-UHFFFAOYSA-N
MW351.21 g/mol
LogP4.98
Rot. Bonds

About 5-iodo-6-methylidenebenzo[b][1,4]benzothiazepine

5-iodo-6-methylidenebenzo[b][1,4]benzothiazepine (PubChem CID 145123178) has the molecular formula C14H10INS and a molecular weight of 351.21 g/mol. Its IUPAC name is 5-iodo-6-methylidenebenzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name5-iodo-6-methylidenebenzo[b][1,4]benzothiazepine
PubChem CID145123178
Molecular FormulaC14H10INS
Molecular Weight351.21 g/mol
Exact Mass350.96
IUPAC Name5-iodo-6-methylidenebenzo[b][1,4]benzothiazepine
SMILESC=C1c2ccccc2Sc2ccccc2N1I
InChIInChI=1S/C14H10INS/c1-10-11-6-2-4-8-13(11)17-14-9-5-3-7-12(14)16(10)15/h2-9H,1H2
InChIKeyKTWYZVNICVEPFL-UHFFFAOYSA-N
XLogP4.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-6-methylidenebenzo[b][1,4]benzothiazepine
CID 145060015
6-methylidene-5H-benzo[b][1,4]benzothiazepine
CID 4227223
phenothiazine-10-carbonitrile
CID 15926111
phenothiazine-10-carbaldehyde
CID 11138870
2-[3,5-di(phenothiazin-10-yl)phenyl]isoindole-1,3-dione
CID 130395529
2-methylidene-3-propan-2-yl-1,3-benzothiazole
CID 90295857
3-phenothiazin-10-ylpropan-1-amine
CID 11079240
2-ethyl-3-methylidene-1,2-benzothiazole
CID 163583359
10-[7,11-di(phenothiazin-10-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]phenothiazine
CID 67476601
10-(4-bromobutyl)phenothiazine
CID 14549797
1-phenothiazin-10-ylprop-2-en-1-one
CID 13012850
10-(1,3,4,5,6,8-hexafluoro-7-phenothiazin-10-ylnaphthalen-2-yl)phenothiazine
CID 177493168

Frequently Asked Questions

What is the IUPAC name of 5-iodo-6-methylidenebenzo[b][1,4]benzothiazepine?
The IUPAC name of 5-iodo-6-methylidenebenzo[b][1,4]benzothiazepine (CID 145123178) is 5-iodo-6-methylidenebenzo[b][1,4]benzothiazepine.
What is the SMILES notation for 5-iodo-6-methylidenebenzo[b][1,4]benzothiazepine?
The canonical SMILES for 5-iodo-6-methylidenebenzo[b][1,4]benzothiazepine is C=C1c2ccccc2Sc2ccccc2N1I.
What is the InChIKey of 5-iodo-6-methylidenebenzo[b][1,4]benzothiazepine?
The InChIKey is KTWYZVNICVEPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10INS/c1-10-11-6-2-4-8-13(11)17-14-9-5-3-7-12(14)16(10)15/h2-9H,1H2.
What are the key properties of 5-iodo-6-methylidenebenzo[b][1,4]benzothiazepine?
5-iodo-6-methylidenebenzo[b][1,4]benzothiazepine has a molecular weight of 351.21 g/mol, XLogP of 4.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-methylidenebenzo[b][1,4]benzothiazepine is sourced from PubChem (CID 145123178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).