N-(4-iodo-2-methylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide

C18H14F3IN2O2S — CID 1190330

IUPACN-(4-iodo-2-methylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCc1cc(I)ccc1NC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C18H14F3IN2O2S/c1-9-6-11(22)3-4-12(9)23-16(25)8-15-17(26)24-13-7-10(18(19,20)21)2-5-14(13)27-15/h2-7,15H,8H2,1H3,(H,23,25)(H,24,26)/t15-/m1/s1
InChIKeyRSITZWWKIUECDL-OAHLLOKOSA-N
MW506.29 g/mol
LogP5.06
Rot. Bonds3

About N-(4-iodo-2-methylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide

N-(4-iodo-2-methylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 1190330) has the molecular formula C18H14F3IN2O2S and a molecular weight of 506.29 g/mol. Its IUPAC name is N-(4-iodo-2-methylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-iodo-2-methylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID1190330
Molecular FormulaC18H14F3IN2O2S
Molecular Weight506.29 g/mol
Exact Mass505.98
IUPAC NameN-(4-iodo-2-methylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCc1cc(I)ccc1NC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C18H14F3IN2O2S/c1-9-6-11(22)3-4-12(9)23-16(25)8-15-17(26)24-13-7-10(18(19,20)21)2-5-14(13)27-15/h2-7,15H,8H2,1H3,(H,23,25)(H,24,26)/t15-/m1/s1
InChIKeyRSITZWWKIUECDL-OAHLLOKOSA-N
XLogP5.06
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.29
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2242125
N-(4-acetamidophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1093113
N-(2,4-dimethoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2945465
N-(2-chlorophenyl)-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1016005
N-(2-methoxyphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1112331
N-(2-methoxyphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2859533
ethyl N-[[2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetyl]amino]carbamate
CID 42927248
N-(4-acetylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1193301
N-(4-ethylphenyl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2972384
N-(3,5-dichlorophenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1305748
N-[4-(dimethylamino)phenyl]-2-[(2S)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 1163948
2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetic acid
CID 7131971

Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-2-methylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-(4-iodo-2-methylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (CID 1190330) is N-(4-iodo-2-methylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-(4-iodo-2-methylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-(4-iodo-2-methylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is Cc1cc(I)ccc1NC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O.
What is the InChIKey of N-(4-iodo-2-methylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is RSITZWWKIUECDL-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H14F3IN2O2S/c1-9-6-11(22)3-4-12(9)23-16(25)8-15-17(26)24-13-7-10(18(19,20)21)2-5-14(13)27-15/h2-7,15H,8H2,1H3,(H,23,25)(H,24,26)/t15-/m1/s1.
What are the key properties of N-(4-iodo-2-methylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
N-(4-iodo-2-methylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 506.29 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodo-2-methylphenyl)-2-[(2R)-3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 1190330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).