(2Z)-2-benzylidene-4-octadecyl-1,4-benzothiazin-3-one

C33H47NOS — CID 139050499

IUPAC(2Z)-2-benzylidene-4-octadecyl-1,4-benzothiazin-3-one
SMILESCCCCCCCCCCCCCCCCCCN1C(=O)/C(=C/c2ccccc2)Sc2ccccc21
InChIInChI=1S/C33H47NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-27-34-30-25-20-21-26-31(30)36-32(33(34)35)28-29-23-18-17-19-24-29/h17-21,23-26,28H,2-16,22,27H2,1H3/b32-28-
InChIKeyZPWFGFRPNPBWHQ-BLCKFSMSSA-N
MW505.81 g/mol
LogP10.43
Rot. Bonds18

About (2Z)-2-benzylidene-4-octadecyl-1,4-benzothiazin-3-one

(2Z)-2-benzylidene-4-octadecyl-1,4-benzothiazin-3-one (PubChem CID 139050499) has the molecular formula C33H47NOS and a molecular weight of 505.81 g/mol. Its IUPAC name is (2Z)-2-benzylidene-4-octadecyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2Z)-2-benzylidene-4-octadecyl-1,4-benzothiazin-3-one
PubChem CID139050499
Molecular FormulaC33H47NOS
Molecular Weight505.81 g/mol
Exact Mass505.34
IUPAC Name(2Z)-2-benzylidene-4-octadecyl-1,4-benzothiazin-3-one
SMILESCCCCCCCCCCCCCCCCCCN1C(=O)/C(=C/c2ccccc2)Sc2ccccc21
InChIInChI=1S/C33H47NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-27-34-30-25-20-21-26-31(30)36-32(33(34)35)28-29-23-18-17-19-24-29/h17-21,23-26,28H,2-16,22,27H2,1H3/b32-28-
InChIKeyZPWFGFRPNPBWHQ-BLCKFSMSSA-N
XLogP10.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.81
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 139048746
(5Z)-5-benzylidene-3-hexadecyl-2-phenylimino-1,3-thiazolidin-4-one
CID 6283091
2-benzylidene-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzothiazin-3-one
CID 4215951
2-[(2Z)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetic acid
CID 70271743
4-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]butanoic acid
CID 57312380
5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1322560
2-[(5Z)-5-[(2Z)-2-(3-octadecyl-1,3-benzothiazol-2-ylidene)(213C)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 101267870
6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-butylhexanamide
CID 6383337
2-[(2Z)-2-benzylidene-3-oxo-1,4-benzothiazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 6039130
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]pentanamide
CID 4824143
2-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetic acid
CID 3628338
3-pentyl-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3828805

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-4-octadecyl-1,4-benzothiazin-3-one?
The IUPAC name of (2Z)-2-benzylidene-4-octadecyl-1,4-benzothiazin-3-one (CID 139050499) is (2Z)-2-benzylidene-4-octadecyl-1,4-benzothiazin-3-one.
What is the SMILES notation for (2Z)-2-benzylidene-4-octadecyl-1,4-benzothiazin-3-one?
The canonical SMILES for (2Z)-2-benzylidene-4-octadecyl-1,4-benzothiazin-3-one is CCCCCCCCCCCCCCCCCCN1C(=O)/C(=C/c2ccccc2)Sc2ccccc21.
What is the InChIKey of (2Z)-2-benzylidene-4-octadecyl-1,4-benzothiazin-3-one?
The InChIKey is ZPWFGFRPNPBWHQ-BLCKFSMSSA-N. The full InChI is InChI=1S/C33H47NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-27-34-30-25-20-21-26-31(30)36-32(33(34)35)28-29-23-18-17-19-24-29/h17-21,23-26,28H,2-16,22,27H2,1H3/b32-28-.
What are the key properties of (2Z)-2-benzylidene-4-octadecyl-1,4-benzothiazin-3-one?
(2Z)-2-benzylidene-4-octadecyl-1,4-benzothiazin-3-one has a molecular weight of 505.81 g/mol, XLogP of 10.43, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-4-octadecyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 139050499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).