(E)-3-(1,3-benzothiazol-2-yl)-N'-[2-(2,4-dimethylanilino)acetyl]prop-2-enehydrazide

C20H20N4O2S — CID 7923213

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-N'-[2-(2,4-dimethylanilino)acetyl]prop-2-enehydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)/C=C/c2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C20H20N4O2S/c1-13-7-8-15(14(2)11-13)21-12-19(26)24-23-18(25)9-10-20-22-16-5-3-4-6-17(16)27-20/h3-11,21H,12H2,1-2H3,(H,23,25)(H,24,26)/b10-9+
InChIKeyMBTOGQUOLASKNO-MDZDMXLPSA-N
MW380.47 g/mol
LogP3.19
Rot. Bonds5

About (E)-3-(1,3-benzothiazol-2-yl)-N'-[2-(2,4-dimethylanilino)acetyl]prop-2-enehydrazide

(E)-3-(1,3-benzothiazol-2-yl)-N'-[2-(2,4-dimethylanilino)acetyl]prop-2-enehydrazide (PubChem CID 7923213) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-N'-[2-(2,4-dimethylanilino)acetyl]prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-N'-[2-(2,4-dimethylanilino)acetyl]prop-2-enehydrazide
PubChem CID7923213
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-N'-[2-(2,4-dimethylanilino)acetyl]prop-2-enehydrazide
SMILESCc1ccc(NCC(=O)NNC(=O)/C=C/c2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C20H20N4O2S/c1-13-7-8-15(14(2)11-13)21-12-19(26)24-23-18(25)9-10-20-22-16-5-3-4-6-17(16)27-20/h3-11,21H,12H2,1-2H3,(H,23,25)(H,24,26)/b10-9+
InChIKeyMBTOGQUOLASKNO-MDZDMXLPSA-N
XLogP3.19
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]-2-(2,4-dimethylanilino)acetohydrazide
CID 9273392
(E)-N'-[2-(2,4-dimethylanilino)acetyl]-3-(2-methylphenyl)prop-2-enehydrazide
CID 9432314
(E)-N'-[2-(2,4-dimethylanilino)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide
CID 9432686
(E)-N'-[2-(2,4-dimethylanilino)acetyl]-3-(2-fluorophenyl)prop-2-enehydrazide
CID 9432147
(E)-3-(2,6-dichlorophenyl)-N'-[2-(2,4-dimethylanilino)acetyl]prop-2-enehydrazide
CID 9432330
3-(1,3-benzothiazol-2-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
CID 4806053
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738716
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide
CID 7920135
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9479461
N'-[2-(2,4-dimethylanilino)acetyl]-2-methylquinoline-4-carbohydrazide
CID 102603450
N'-[3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-2-chlorobenzohydrazide
CID 78290733
ethyl 2-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]benzoate
CID 7768304

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N'-[2-(2,4-dimethylanilino)acetyl]prop-2-enehydrazide?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-N'-[2-(2,4-dimethylanilino)acetyl]prop-2-enehydrazide (CID 7923213) is (E)-3-(1,3-benzothiazol-2-yl)-N'-[2-(2,4-dimethylanilino)acetyl]prop-2-enehydrazide.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-N'-[2-(2,4-dimethylanilino)acetyl]prop-2-enehydrazide?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-N'-[2-(2,4-dimethylanilino)acetyl]prop-2-enehydrazide is Cc1ccc(NCC(=O)NNC(=O)/C=C/c2nc3ccccc3s2)c(C)c1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-N'-[2-(2,4-dimethylanilino)acetyl]prop-2-enehydrazide?
The InChIKey is MBTOGQUOLASKNO-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-13-7-8-15(14(2)11-13)21-12-19(26)24-23-18(25)9-10-20-22-16-5-3-4-6-17(16)27-20/h3-11,21H,12H2,1-2H3,(H,23,25)(H,24,26)/b10-9+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-N'-[2-(2,4-dimethylanilino)acetyl]prop-2-enehydrazide?
(E)-3-(1,3-benzothiazol-2-yl)-N'-[2-(2,4-dimethylanilino)acetyl]prop-2-enehydrazide has a molecular weight of 380.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-N'-[2-(2,4-dimethylanilino)acetyl]prop-2-enehydrazide is sourced from PubChem (CID 7923213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).