2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide

C19H16ClF2N3O3S — CID 55501868

IUPAC2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
SMILESCNC(=O)C(NC(=O)CC1Sc2ccc(Cl)cc2NC1=O)c1ccc(F)c(F)c1
InChIInChI=1S/C19H16ClF2N3O3S/c1-23-19(28)17(9-2-4-11(21)12(22)6-9)25-16(26)8-15-18(27)24-13-7-10(20)3-5-14(13)29-15/h2-7,15,17H,8H2,1H3,(H,23,28)(H,24,27)(H,25,26)
InChIKeyNERUXRUQZMJDNS-UHFFFAOYSA-N
MW439.87 g/mol
LogP3.02
Rot. Bonds5

About 2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide

2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide (PubChem CID 55501868) has the molecular formula C19H16ClF2N3O3S and a molecular weight of 439.87 g/mol. Its IUPAC name is 2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
PubChem CID55501868
Molecular FormulaC19H16ClF2N3O3S
Molecular Weight439.87 g/mol
Exact Mass439.06
IUPAC Name2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
SMILESCNC(=O)C(NC(=O)CC1Sc2ccc(Cl)cc2NC1=O)c1ccc(F)c(F)c1
InChIInChI=1S/C19H16ClF2N3O3S/c1-23-19(28)17(9-2-4-11(21)12(22)6-9)25-16(26)8-15-18(27)24-13-7-10(20)3-5-14(13)29-15/h2-7,15,17H,8H2,1H3,(H,23,28)(H,24,27)(H,25,26)
InChIKeyNERUXRUQZMJDNS-UHFFFAOYSA-N
XLogP3.02
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide with MolForge

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Related Compounds

N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55961543
(2S)-2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]hexanoic acid
CID 120614277
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-fluorophenyl)acetamide
CID 51284892
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 40791931
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(1-pyridin-3-ylethyl)acetamide
CID 16613109
methyl 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 40591772
N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 119495535
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]acetamide
CID 24619649
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]acetamide
CID 24654793
N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride
CID 119495534
3-[[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]methyl]-N-methylbenzamide
CID 55587360
2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-pentan-3-ylacetamide
CID 41022573

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide?
The IUPAC name of 2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide (CID 55501868) is 2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide.
What is the SMILES notation for 2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide?
The canonical SMILES for 2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide is CNC(=O)C(NC(=O)CC1Sc2ccc(Cl)cc2NC1=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide?
The InChIKey is NERUXRUQZMJDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N3O3S/c1-23-19(28)17(9-2-4-11(21)12(22)6-9)25-16(26)8-15-18(27)24-13-7-10(20)3-5-14(13)29-15/h2-7,15,17H,8H2,1H3,(H,23,28)(H,24,27)(H,25,26).
What are the key properties of 2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide?
2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide has a molecular weight of 439.87 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide is sourced from PubChem (CID 55501868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).