(NE)-N-(5-methyl-2,3-dihydro-1,5-benzothiazepin-4-ylidene)hydroxylamine

C10H12N2OS — CID 14667451

IUPAC(NE)-N-(5-methyl-2,3-dihydro-1,5-benzothiazepin-4-ylidene)hydroxylamine
SMILESCN1/C(=N/O)CCSc2ccccc21
InChIInChI=1S/C10H12N2OS/c1-12-8-4-2-3-5-9(8)14-7-6-10(12)11-13/h2-5,13H,6-7H2,1H3/b11-10+
InChIKeyPYZMRMQWMBWPDE-ZHACJKMWSA-N
MW208.29 g/mol
LogP2.41
Rot. Bonds

About (NE)-N-(5-methyl-2,3-dihydro-1,5-benzothiazepin-4-ylidene)hydroxylamine

(NE)-N-(5-methyl-2,3-dihydro-1,5-benzothiazepin-4-ylidene)hydroxylamine (PubChem CID 14667451) has the molecular formula C10H12N2OS and a molecular weight of 208.29 g/mol. Its IUPAC name is (NE)-N-(5-methyl-2,3-dihydro-1,5-benzothiazepin-4-ylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(5-methyl-2,3-dihydro-1,5-benzothiazepin-4-ylidene)hydroxylamine
PubChem CID14667451
Molecular FormulaC10H12N2OS
Molecular Weight208.29 g/mol
Exact Mass208.07
IUPAC Name(NE)-N-(5-methyl-2,3-dihydro-1,5-benzothiazepin-4-ylidene)hydroxylamine
SMILESCN1/C(=N/O)CCSc2ccccc21
InChIInChI=1S/C10H12N2OS/c1-12-8-4-2-3-5-9(8)14-7-6-10(12)11-13/h2-5,13H,6-7H2,1H3/b11-10+
InChIKeyPYZMRMQWMBWPDE-ZHACJKMWSA-N
XLogP2.41
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-(5-methyl-2,3-dihydro-1,5-benzothiazepin-4-ylidene)hydroxylamine?
The IUPAC name of (NE)-N-(5-methyl-2,3-dihydro-1,5-benzothiazepin-4-ylidene)hydroxylamine (CID 14667451) is (NE)-N-(5-methyl-2,3-dihydro-1,5-benzothiazepin-4-ylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(5-methyl-2,3-dihydro-1,5-benzothiazepin-4-ylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(5-methyl-2,3-dihydro-1,5-benzothiazepin-4-ylidene)hydroxylamine is CN1/C(=N/O)CCSc2ccccc21.
What is the InChIKey of (NE)-N-(5-methyl-2,3-dihydro-1,5-benzothiazepin-4-ylidene)hydroxylamine?
The InChIKey is PYZMRMQWMBWPDE-ZHACJKMWSA-N. The full InChI is InChI=1S/C10H12N2OS/c1-12-8-4-2-3-5-9(8)14-7-6-10(12)11-13/h2-5,13H,6-7H2,1H3/b11-10+.
What are the key properties of (NE)-N-(5-methyl-2,3-dihydro-1,5-benzothiazepin-4-ylidene)hydroxylamine?
(NE)-N-(5-methyl-2,3-dihydro-1,5-benzothiazepin-4-ylidene)hydroxylamine has a molecular weight of 208.29 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(5-methyl-2,3-dihydro-1,5-benzothiazepin-4-ylidene)hydroxylamine is sourced from PubChem (CID 14667451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).