N'-benzylbut-3-enehydrazide;5-(5-bromocyclohepta-1,4,6-trien-1-yl)-2,3-dimethyl-1,4-benzothiazepine

C29H30BrN3OS — CID 143446443

IUPACN'-benzylbut-3-enehydrazide;5-(5-bromocyclohepta-1,4,6-trien-1-yl)-2,3-dimethyl-1,4-benzothiazepine
SMILESC=CCC(=O)NNCc1ccccc1.CC1=C(C)Sc2ccccc2C(C2=CCC=C(Br)C=C2)=N1
InChIInChI=1S/C18H16BrNS.C11H14N2O/c1-12-13(2)21-17-9-4-3-8-16(17)18(20-12)14-6-5-7-15(19)11-10-14;1-2-6-11(14)13-12-9-10-7-4-3-5-8-10/h3-4,6-11H,5H2,1-2H3;2-5,7-8,12H,1,6,9H2,(H,13,14)
InChIKeyJDDQIELSEUDVPU-UHFFFAOYSA-N
MW548.55 g/mol
LogP7.38
Rot. Bonds6

About N'-benzylbut-3-enehydrazide;5-(5-bromocyclohepta-1,4,6-trien-1-yl)-2,3-dimethyl-1,4-benzothiazepine

N'-benzylbut-3-enehydrazide;5-(5-bromocyclohepta-1,4,6-trien-1-yl)-2,3-dimethyl-1,4-benzothiazepine (PubChem CID 143446443) has the molecular formula C29H30BrN3OS and a molecular weight of 548.55 g/mol. Its IUPAC name is N'-benzylbut-3-enehydrazide;5-(5-bromocyclohepta-1,4,6-trien-1-yl)-2,3-dimethyl-1,4-benzothiazepine.

Molecular Properties

Compound NameN'-benzylbut-3-enehydrazide;5-(5-bromocyclohepta-1,4,6-trien-1-yl)-2,3-dimethyl-1,4-benzothiazepine
PubChem CID143446443
Molecular FormulaC29H30BrN3OS
Molecular Weight548.55 g/mol
Exact Mass547.13
IUPAC NameN'-benzylbut-3-enehydrazide;5-(5-bromocyclohepta-1,4,6-trien-1-yl)-2,3-dimethyl-1,4-benzothiazepine
SMILESC=CCC(=O)NNCc1ccccc1.CC1=C(C)Sc2ccccc2C(C2=CCC=C(Br)C=C2)=N1
InChIInChI=1S/C18H16BrNS.C11H14N2O/c1-12-13(2)21-17-9-4-3-8-16(17)18(20-12)14-6-5-7-15(19)11-10-14;1-2-6-11(14)13-12-9-10-7-4-3-5-8-10/h3-4,6-11H,5H2,1-2H3;2-5,7-8,12H,1,6,9H2,(H,13,14)
InChIKeyJDDQIELSEUDVPU-UHFFFAOYSA-N
XLogP7.38
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.55
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 N'-benzylbut-3-enehydrazide;5-(5-bromocyclohepta-1,4,6-trien-1-yl)-2,3-dimethyl-1,4-benzothiazepine?
The IUPAC name of N'-benzylbut-3-enehydrazide;5-(5-bromocyclohepta-1,4,6-trien-1-yl)-2,3-dimethyl-1,4-benzothiazepine (CID 143446443) is N'-benzylbut-3-enehydrazide;5-(5-bromocyclohepta-1,4,6-trien-1-yl)-2,3-dimethyl-1,4-benzothiazepine.
What is the SMILES notation for N'-benzylbut-3-enehydrazide;5-(5-bromocyclohepta-1,4,6-trien-1-yl)-2,3-dimethyl-1,4-benzothiazepine?
The canonical SMILES for N'-benzylbut-3-enehydrazide;5-(5-bromocyclohepta-1,4,6-trien-1-yl)-2,3-dimethyl-1,4-benzothiazepine is C=CCC(=O)NNCc1ccccc1.CC1=C(C)Sc2ccccc2C(C2=CCC=C(Br)C=C2)=N1.
What is the InChIKey of N'-benzylbut-3-enehydrazide;5-(5-bromocyclohepta-1,4,6-trien-1-yl)-2,3-dimethyl-1,4-benzothiazepine?
The InChIKey is JDDQIELSEUDVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNS.C11H14N2O/c1-12-13(2)21-17-9-4-3-8-16(17)18(20-12)14-6-5-7-15(19)11-10-14;1-2-6-11(14)13-12-9-10-7-4-3-5-8-10/h3-4,6-11H,5H2,1-2H3;2-5,7-8,12H,1,6,9H2,(H,13,14).
What are the key properties of N'-benzylbut-3-enehydrazide;5-(5-bromocyclohepta-1,4,6-trien-1-yl)-2,3-dimethyl-1,4-benzothiazepine?
N'-benzylbut-3-enehydrazide;5-(5-bromocyclohepta-1,4,6-trien-1-yl)-2,3-dimethyl-1,4-benzothiazepine has a molecular weight of 548.55 g/mol, XLogP of 7.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzylbut-3-enehydrazide;5-(5-bromocyclohepta-1,4,6-trien-1-yl)-2,3-dimethyl-1,4-benzothiazepine is sourced from PubChem (CID 143446443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).