(2E)-2-[[4-[4-(azepan-1-yl)butanoyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one

C33H36N2O2S — CID 58538908

IUPAC(2E)-2-[[4-[4-(azepan-1-yl)butanoyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
SMILESCc1cccc(CN2C(=O)/C(=C\c3ccc(C(=O)CCCN4CCCCCC4)cc3)Sc3ccccc32)c1
InChIInChI=1S/C33H36N2O2S/c1-25-10-8-11-27(22-25)24-35-29-12-4-5-14-31(29)38-32(33(35)37)23-26-15-17-28(18-16-26)30(36)13-9-21-34-19-6-2-3-7-20-34/h4-5,8,10-12,14-18,22-23H,2-3,6-7,9,13,19-21,24H2,1H3/b32-23+
InChIKeyOAHUKUCMMSPICK-AWSUPERCSA-N
MW524.73 g/mol
LogP7.51
Rot. Bonds8

About (2E)-2-[[4-[4-(azepan-1-yl)butanoyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one

(2E)-2-[[4-[4-(azepan-1-yl)butanoyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one (PubChem CID 58538908) has the molecular formula C33H36N2O2S and a molecular weight of 524.73 g/mol. Its IUPAC name is (2E)-2-[[4-[4-(azepan-1-yl)butanoyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2E)-2-[[4-[4-(azepan-1-yl)butanoyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
PubChem CID58538908
Molecular FormulaC33H36N2O2S
Molecular Weight524.73 g/mol
Exact Mass524.25
IUPAC Name(2E)-2-[[4-[4-(azepan-1-yl)butanoyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
SMILESCc1cccc(CN2C(=O)/C(=C\c3ccc(C(=O)CCCN4CCCCCC4)cc3)Sc3ccccc32)c1
InChIInChI=1S/C33H36N2O2S/c1-25-10-8-11-27(22-25)24-35-29-12-4-5-14-31(29)38-32(33(35)37)23-26-15-17-28(18-16-26)30(36)13-9-21-34-19-6-2-3-7-20-34/h4-5,8,10-12,14-18,22-23H,2-3,6-7,9,13,19-21,24H2,1H3/b32-23+
InChIKeyOAHUKUCMMSPICK-AWSUPERCSA-N
XLogP7.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.73
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3-methylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 4070495
4-[(3-methylphenyl)methyl]-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 4070489
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373988
(2Z)-2-benzylidene-6-[5-[cyclohexyl(methyl)amino]pentanoyl]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 58538988
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 6002656
(2E)-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46373971
N-(1-benzylpiperidin-4-yl)-4-[[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 3264377
(2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46374389
N-(2-methoxyethyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373975
(2E)-2-[[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46374362
(2E)-2-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46374241
N-(3-methylbutyl)-4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46373973

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-[4-(azepan-1-yl)butanoyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one?
The IUPAC name of (2E)-2-[[4-[4-(azepan-1-yl)butanoyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one (CID 58538908) is (2E)-2-[[4-[4-(azepan-1-yl)butanoyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for (2E)-2-[[4-[4-(azepan-1-yl)butanoyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one?
The canonical SMILES for (2E)-2-[[4-[4-(azepan-1-yl)butanoyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one is Cc1cccc(CN2C(=O)/C(=C\c3ccc(C(=O)CCCN4CCCCCC4)cc3)Sc3ccccc32)c1.
What is the InChIKey of (2E)-2-[[4-[4-(azepan-1-yl)butanoyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one?
The InChIKey is OAHUKUCMMSPICK-AWSUPERCSA-N. The full InChI is InChI=1S/C33H36N2O2S/c1-25-10-8-11-27(22-25)24-35-29-12-4-5-14-31(29)38-32(33(35)37)23-26-15-17-28(18-16-26)30(36)13-9-21-34-19-6-2-3-7-20-34/h4-5,8,10-12,14-18,22-23H,2-3,6-7,9,13,19-21,24H2,1H3/b32-23+.
What are the key properties of (2E)-2-[[4-[4-(azepan-1-yl)butanoyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one?
(2E)-2-[[4-[4-(azepan-1-yl)butanoyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one has a molecular weight of 524.73 g/mol, XLogP of 7.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-[4-(azepan-1-yl)butanoyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 58538908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).