N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide

C16H14N2O4S — CID 9020933

IUPACN'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
SMILESCc1ccc(/C=C/C(=O)NNC(=O)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C16H14N2O4S/c1-10-2-4-12(23-10)5-7-15(19)17-18-16(20)11-3-6-13-14(8-11)22-9-21-13/h2-8H,9H2,1H3,(H,17,19)(H,18,20)/b7-5+
InChIKeyILGKNZPVMQJNAZ-FNORWQNLSA-N
MW330.37 g/mol
LogP2.26
Rot. Bonds3

About N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide

N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide (PubChem CID 9020933) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
PubChem CID9020933
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC NameN'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
SMILESCc1ccc(/C=C/C(=O)NNC(=O)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C16H14N2O4S/c1-10-2-4-12(23-10)5-7-15(19)17-18-16(20)11-3-6-13-14(8-11)22-9-21-13/h2-8H,9H2,1H3,(H,17,19)(H,18,20)/b7-5+
InChIKeyILGKNZPVMQJNAZ-FNORWQNLSA-N
XLogP2.26
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
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,N-dimethyl-3-[[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]carbamoyl]benzenesulfonamide
CID 9427950
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9400156
N'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
CID 26798718
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 6140686
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide
CID 2469632
N'-[4-(5-methylpyrazol-1-yl)benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9273977
N'-[3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
CID 4782873
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2-methylfuran-3-carbohydrazide
CID 9472746
1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea
CID 4507102
(1,3-benzodioxole-5-carbonylamino)thiourea
CID 12654315
N'-(1,3-benzodioxole-5-carbonyl)-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide
CID 9084680

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide?
The IUPAC name of N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide (CID 9020933) is N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide?
The canonical SMILES for N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide is Cc1ccc(/C=C/C(=O)NNC(=O)c2ccc3c(c2)OCO3)s1.
What is the InChIKey of N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide?
The InChIKey is ILGKNZPVMQJNAZ-FNORWQNLSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-10-2-4-12(23-10)5-7-15(19)17-18-16(20)11-3-6-13-14(8-11)22-9-21-13/h2-8H,9H2,1H3,(H,17,19)(H,18,20)/b7-5+.
What are the key properties of N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide?
N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide has a molecular weight of 330.37 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide is sourced from PubChem (CID 9020933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).