(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)prop-2-enamide

C22H19ClN4O2S — CID 35875638

IUPAC(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)prop-2-enamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)Nc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C22H19ClN4O2S/c1-14-17(22(23)27(26-14)12-15-5-3-2-4-6-15)8-10-20(28)24-16-7-9-19-18(11-16)25-21(29)13-30-19/h2-11H,12-13H2,1H3,(H,24,28)(H,25,29)/b10-8+
InChIKeyZNFQVZKIQPFWQS-CSKARUKUSA-N
MW438.94 g/mol
LogP4.59
Rot. Bonds5

About (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)prop-2-enamide

(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)prop-2-enamide (PubChem CID 35875638) has the molecular formula C22H19ClN4O2S and a molecular weight of 438.94 g/mol. Its IUPAC name is (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)prop-2-enamide
PubChem CID35875638
Molecular FormulaC22H19ClN4O2S
Molecular Weight438.94 g/mol
Exact Mass438.09
IUPAC Name(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)prop-2-enamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)Nc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C22H19ClN4O2S/c1-14-17(22(23)27(26-14)12-15-5-3-2-4-6-15)8-10-20(28)24-16-7-9-19-18(11-16)25-21(29)13-30-19/h2-11H,12-13H2,1H3,(H,24,28)(H,25,29)/b10-8+
InChIKeyZNFQVZKIQPFWQS-CSKARUKUSA-N
XLogP4.59
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1,3-benzodioxol-5-yl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
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(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide
CID 8872138
N-[3-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide
CID 39679425
4-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2-chloro-N-(2-methoxyethyl)benzamide
CID 98866937
2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-methylbenzamide
CID 34755012
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(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-propylprop-2-enamide
CID 25393440
3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
CID 78772195
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)prop-2-enamide
CID 166280350
methyl 5-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate
CID 38201554
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CID 37015148

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)prop-2-enamide (CID 35875638) is (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)prop-2-enamide is Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)Nc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)prop-2-enamide?
The InChIKey is ZNFQVZKIQPFWQS-CSKARUKUSA-N. The full InChI is InChI=1S/C22H19ClN4O2S/c1-14-17(22(23)27(26-14)12-15-5-3-2-4-6-15)8-10-20(28)24-16-7-9-19-18(11-16)25-21(29)13-30-19/h2-11H,12-13H2,1H3,(H,24,28)(H,25,29)/b10-8+.
What are the key properties of (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)prop-2-enamide?
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)prop-2-enamide has a molecular weight of 438.94 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)prop-2-enamide is sourced from PubChem (CID 35875638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).