(2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide

C27H25FN2O4S — CID 46249823

IUPAC(2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
SMILESCOc1ccc(CCNC(=O)/C=C2\Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1OC
InChIInChI=1S/C27H25FN2O4S/c1-33-22-12-11-18(15-23(22)34-2)13-14-29-26(31)16-25-27(32)30(17-19-7-3-4-8-20(19)28)21-9-5-6-10-24(21)35-25/h3-12,15-16H,13-14,17H2,1-2H3,(H,29,31)/b25-16-
InChIKeyMEBKCBCWDZYQQX-XYGWBWBKSA-N
MW492.57 g/mol
LogP4.72
Rot. Bonds8

About (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide

(2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide (PubChem CID 46249823) has the molecular formula C27H25FN2O4S and a molecular weight of 492.57 g/mol. Its IUPAC name is (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
PubChem CID46249823
Molecular FormulaC27H25FN2O4S
Molecular Weight492.57 g/mol
Exact Mass492.15
IUPAC Name(2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
SMILESCOc1ccc(CCNC(=O)/C=C2\Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1OC
InChIInChI=1S/C27H25FN2O4S/c1-33-22-12-11-18(15-23(22)34-2)13-14-29-26(31)16-25-27(32)30(17-19-7-3-4-8-20(19)28)21-9-5-6-10-24(21)35-25/h3-12,15-16H,13-14,17H2,1-2H3,(H,29,31)/b25-16-
InChIKeyMEBKCBCWDZYQQX-XYGWBWBKSA-N
XLogP4.72
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
CID 46249814
(2Z)-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N-(2-methoxyethyl)acetamide
CID 46249828
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 6261680
4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-(3-methoxypropyl)benzamide
CID 46249986
5-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5185155
5-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3403841
N-benzyl-2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
CID 3614995
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-[(2-fluorophenyl)methyl]acetamide
CID 108997641
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-fluorophenyl)-2-methylpropanamide
CID 110298791
3-[(2-fluorophenyl)methyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1229543
N'-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]oxamide
CID 108985181
N-[2-(cyclohexen-1-yl)ethyl]-4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
CID 46249985

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide?
The IUPAC name of (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide (CID 46249823) is (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide.
What is the SMILES notation for (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide?
The canonical SMILES for (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide is COc1ccc(CCNC(=O)/C=C2\Sc3ccccc3N(Cc3ccccc3F)C2=O)cc1OC.
What is the InChIKey of (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide?
The InChIKey is MEBKCBCWDZYQQX-XYGWBWBKSA-N. The full InChI is InChI=1S/C27H25FN2O4S/c1-33-22-12-11-18(15-23(22)34-2)13-14-29-26(31)16-25-27(32)30(17-19-7-3-4-8-20(19)28)21-9-5-6-10-24(21)35-25/h3-12,15-16H,13-14,17H2,1-2H3,(H,29,31)/b25-16-.
What are the key properties of (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide?
(2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide has a molecular weight of 492.57 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide is sourced from PubChem (CID 46249823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).