butyl N-(7-iodo-4-methoxy-1,3-benzothiazol-2-yl)carbamate

C13H15IN2O3S — CID 88987982

IUPACbutyl N-(7-iodo-4-methoxy-1,3-benzothiazol-2-yl)carbamate
SMILESCCCCOC(=O)Nc1nc2c(OC)ccc(I)c2s1
InChIInChI=1S/C13H15IN2O3S/c1-3-4-7-19-13(17)16-12-15-10-9(18-2)6-5-8(14)11(10)20-12/h5-6H,3-4,7H2,1-2H3,(H,15,16,17)
InChIKeySOKLOPXFTMRWPV-UHFFFAOYSA-N
MW406.25 g/mol
LogP4.26
Rot. Bonds5

About butyl N-(7-iodo-4-methoxy-1,3-benzothiazol-2-yl)carbamate

butyl N-(7-iodo-4-methoxy-1,3-benzothiazol-2-yl)carbamate (PubChem CID 88987982) has the molecular formula C13H15IN2O3S and a molecular weight of 406.25 g/mol. Its IUPAC name is butyl N-(7-iodo-4-methoxy-1,3-benzothiazol-2-yl)carbamate.

Molecular Properties

Compound Namebutyl N-(7-iodo-4-methoxy-1,3-benzothiazol-2-yl)carbamate
PubChem CID88987982
Molecular FormulaC13H15IN2O3S
Molecular Weight406.25 g/mol
Exact Mass405.98
IUPAC Namebutyl N-(7-iodo-4-methoxy-1,3-benzothiazol-2-yl)carbamate
SMILESCCCCOC(=O)Nc1nc2c(OC)ccc(I)c2s1
InChIInChI=1S/C13H15IN2O3S/c1-3-4-7-19-13(17)16-12-15-10-9(18-2)6-5-8(14)11(10)20-12/h5-6H,3-4,7H2,1-2H3,(H,15,16,17)
InChIKeySOKLOPXFTMRWPV-UHFFFAOYSA-N
XLogP4.26
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.25
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-(7-iodo-4-methoxy-1,3-benzothiazol-2-yl)carbamate?
The IUPAC name of butyl N-(7-iodo-4-methoxy-1,3-benzothiazol-2-yl)carbamate (CID 88987982) is butyl N-(7-iodo-4-methoxy-1,3-benzothiazol-2-yl)carbamate.
What is the SMILES notation for butyl N-(7-iodo-4-methoxy-1,3-benzothiazol-2-yl)carbamate?
The canonical SMILES for butyl N-(7-iodo-4-methoxy-1,3-benzothiazol-2-yl)carbamate is CCCCOC(=O)Nc1nc2c(OC)ccc(I)c2s1.
What is the InChIKey of butyl N-(7-iodo-4-methoxy-1,3-benzothiazol-2-yl)carbamate?
The InChIKey is SOKLOPXFTMRWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O3S/c1-3-4-7-19-13(17)16-12-15-10-9(18-2)6-5-8(14)11(10)20-12/h5-6H,3-4,7H2,1-2H3,(H,15,16,17).
What are the key properties of butyl N-(7-iodo-4-methoxy-1,3-benzothiazol-2-yl)carbamate?
butyl N-(7-iodo-4-methoxy-1,3-benzothiazol-2-yl)carbamate has a molecular weight of 406.25 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(7-iodo-4-methoxy-1,3-benzothiazol-2-yl)carbamate is sourced from PubChem (CID 88987982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).