N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide

C20H16ClN3O2S2 — CID 71690204

IUPACN-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
SMILESCC1(C(=O)NCc2nc(-c3ccc(Cl)cc3)cs2)Sc2ccccc2NC1=O
InChIInChI=1S/C20H16ClN3O2S2/c1-20(19(26)24-14-4-2-3-5-16(14)28-20)18(25)22-10-17-23-15(11-27-17)12-6-8-13(21)9-7-12/h2-9,11H,10H2,1H3,(H,22,25)(H,24,26)
InChIKeyULUWKDRSUVLKPS-UHFFFAOYSA-N
MW429.95 g/mol
LogP4.58
Rot. Bonds4

About N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide

N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide (PubChem CID 71690204) has the molecular formula C20H16ClN3O2S2 and a molecular weight of 429.95 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
PubChem CID71690204
Molecular FormulaC20H16ClN3O2S2
Molecular Weight429.95 g/mol
Exact Mass429.04
IUPAC NameN-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
SMILESCC1(C(=O)NCc2nc(-c3ccc(Cl)cc3)cs2)Sc2ccccc2NC1=O
InChIInChI=1S/C20H16ClN3O2S2/c1-20(19(26)24-14-4-2-3-5-16(14)28-20)18(25)22-10-17-23-15(11-27-17)12-6-8-13(21)9-7-12/h2-9,11H,10H2,1H3,(H,22,25)(H,24,26)
InChIKeyULUWKDRSUVLKPS-UHFFFAOYSA-N
XLogP4.58
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 146452073
N-(2-chlorophenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 75769184
N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 75769688
3-(4-chlorophenyl)sulfanyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propanamide
CID 60556784
N-[2-(furan-2-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 75767750
2-methyl-3-oxo-N-(2-pyrazol-1-ylethyl)-4H-1,4-benzothiazine-2-carboxamide
CID 56686325
N-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]methyl]-4-chlorobenzamide
CID 110351814
N-(2-bromophenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 75769200
N-(2-imidazol-1-ylethyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 110273886
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide
CID 56686326
N-[4-[2-[(phenylcarbamoylamino)methyl]-1,3-thiazol-4-yl]phenyl]acetamide
CID 110351811
N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-3-(3-methylindazol-1-yl)propanamide
CID 71690200

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide?
The IUPAC name of N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide (CID 71690204) is N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide.
What is the SMILES notation for N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide?
The canonical SMILES for N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide is CC1(C(=O)NCc2nc(-c3ccc(Cl)cc3)cs2)Sc2ccccc2NC1=O.
What is the InChIKey of N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide?
The InChIKey is ULUWKDRSUVLKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S2/c1-20(19(26)24-14-4-2-3-5-16(14)28-20)18(25)22-10-17-23-15(11-27-17)12-6-8-13(21)9-7-12/h2-9,11H,10H2,1H3,(H,22,25)(H,24,26).
What are the key properties of N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide?
N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide has a molecular weight of 429.95 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxamide is sourced from PubChem (CID 71690204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).