(E)-3-(1-benzylpyrazol-4-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide

C21H18N4OS — CID 9085552

IUPAC(E)-3-(1-benzylpyrazol-4-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide
SMILESCc1nc2ccc(NC(=O)/C=C/c3cnn(Cc4ccccc4)c3)cc2s1
InChIInChI=1S/C21H18N4OS/c1-15-23-19-9-8-18(11-20(19)27-15)24-21(26)10-7-17-12-22-25(14-17)13-16-5-3-2-4-6-16/h2-12,14H,13H2,1H3,(H,24,26)/b10-7+
InChIKeyNFBMKXYMGPWAJA-JXMROGBWSA-N
MW374.47 g/mol
LogP4.50
Rot. Bonds5

About (E)-3-(1-benzylpyrazol-4-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide

(E)-3-(1-benzylpyrazol-4-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide (PubChem CID 9085552) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is (E)-3-(1-benzylpyrazol-4-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzylpyrazol-4-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide
PubChem CID9085552
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC Name(E)-3-(1-benzylpyrazol-4-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide
SMILESCc1nc2ccc(NC(=O)/C=C/c3cnn(Cc4ccccc4)c3)cc2s1
InChIInChI=1S/C21H18N4OS/c1-15-23-19-9-8-18(11-20(19)27-15)24-21(26)10-7-17-12-22-25(14-17)13-16-5-3-2-4-6-16/h2-12,14H,13H2,1H3,(H,24,26)/b10-7+
InChIKeyNFBMKXYMGPWAJA-JXMROGBWSA-N
XLogP4.50
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.50
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

(E)-3-(1-benzylpyrazol-4-yl)-N-naphthalen-2-ylprop-2-enamide
CID 9072850
(E)-3-(1-benzylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide
CID 9072581
(E)-3-(furan-2-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide
CID 6214246
methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
CID 83765807
(E)-3-(1-benzylpyrazol-4-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 9073393
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide
CID 8780624
N'-(2-methyl-1,3-benzothiazol-6-yl)-N-[(3-methylphenyl)methyl]oxamide
CID 71894677
(E)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-quinolin-8-ylprop-2-enamide
CID 24623803
(E)-3-(1-benzylpyrazol-4-yl)-N'-ethyl-N'-(4-methylphenyl)prop-2-enehydrazide
CID 9092774
(E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19400807
[(2S)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8938341
(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
CID 9072731

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide (CID 9085552) is (E)-3-(1-benzylpyrazol-4-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzylpyrazol-4-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzylpyrazol-4-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide is Cc1nc2ccc(NC(=O)/C=C/c3cnn(Cc4ccccc4)c3)cc2s1.
What is the InChIKey of (E)-3-(1-benzylpyrazol-4-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide?
The InChIKey is NFBMKXYMGPWAJA-JXMROGBWSA-N. The full InChI is InChI=1S/C21H18N4OS/c1-15-23-19-9-8-18(11-20(19)27-15)24-21(26)10-7-17-12-22-25(14-17)13-16-5-3-2-4-6-16/h2-12,14H,13H2,1H3,(H,24,26)/b10-7+.
What are the key properties of (E)-3-(1-benzylpyrazol-4-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide?
(E)-3-(1-benzylpyrazol-4-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide has a molecular weight of 374.47 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzylpyrazol-4-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide is sourced from PubChem (CID 9085552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).