(4-azido-2-hydroxyphenyl)-[7-(methylamino)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]methanone

C17H17N5O2S — CID 170405935

IUPAC(4-azido-2-hydroxyphenyl)-[7-(methylamino)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]methanone
SMILESCNc1ccc2c(c1)CN(C(=O)c1ccc(N=[N+]=[N-])cc1O)CCS2
InChIInChI=1S/C17H17N5O2S/c1-19-12-3-5-16-11(8-12)10-22(6-7-25-16)17(24)14-4-2-13(20-21-18)9-15(14)23/h2-5,8-9,19,23H,6-7,10H2,1H3
InChIKeyLRWDYBAVOHEGJR-UHFFFAOYSA-N
MW355.42 g/mol
LogP4.12
Rot. Bonds3

About (4-azido-2-hydroxyphenyl)-[7-(methylamino)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]methanone

(4-azido-2-hydroxyphenyl)-[7-(methylamino)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]methanone (PubChem CID 170405935) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is (4-azido-2-hydroxyphenyl)-[7-(methylamino)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]methanone.

Molecular Properties

Compound Name(4-azido-2-hydroxyphenyl)-[7-(methylamino)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]methanone
PubChem CID170405935
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name(4-azido-2-hydroxyphenyl)-[7-(methylamino)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]methanone
SMILESCNc1ccc2c(c1)CN(C(=O)c1ccc(N=[N+]=[N-])cc1O)CCS2
InChIInChI=1S/C17H17N5O2S/c1-19-12-3-5-16-11(8-12)10-22(6-7-25-16)17(24)14-4-2-13(20-21-18)9-15(14)23/h2-5,8-9,19,23H,6-7,10H2,1H3
InChIKeyLRWDYBAVOHEGJR-UHFFFAOYSA-N
XLogP4.12
TPSA101.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-azido-2-hydroxyphenyl)-[7-(methylamino)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]methanone?
The IUPAC name of (4-azido-2-hydroxyphenyl)-[7-(methylamino)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]methanone (CID 170405935) is (4-azido-2-hydroxyphenyl)-[7-(methylamino)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]methanone.
What is the SMILES notation for (4-azido-2-hydroxyphenyl)-[7-(methylamino)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]methanone?
The canonical SMILES for (4-azido-2-hydroxyphenyl)-[7-(methylamino)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]methanone is CNc1ccc2c(c1)CN(C(=O)c1ccc(N=[N+]=[N-])cc1O)CCS2.
What is the InChIKey of (4-azido-2-hydroxyphenyl)-[7-(methylamino)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]methanone?
The InChIKey is LRWDYBAVOHEGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-19-12-3-5-16-11(8-12)10-22(6-7-25-16)17(24)14-4-2-13(20-21-18)9-15(14)23/h2-5,8-9,19,23H,6-7,10H2,1H3.
What are the key properties of (4-azido-2-hydroxyphenyl)-[7-(methylamino)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]methanone?
(4-azido-2-hydroxyphenyl)-[7-(methylamino)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]methanone has a molecular weight of 355.42 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-azido-2-hydroxyphenyl)-[7-(methylamino)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]methanone is sourced from PubChem (CID 170405935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).