4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one

C21H14ClN3O3S — CID 6614916

IUPAC4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one
SMILESCC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)C1=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H14ClN3O3S/c1-12-16(8-13-2-7-18-19(9-13)28-11-27-18)20(26)25(24-12)21-23-17(10-29-21)14-3-5-15(22)6-4-14/h2-10H,11H2,1H3
InChIKeyBQZBHAKUZMYCEO-UHFFFAOYSA-N
MW423.88 g/mol
LogP5.00
Rot. Bonds3

About 4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one

4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one (PubChem CID 6614916) has the molecular formula C21H14ClN3O3S and a molecular weight of 423.88 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one
PubChem CID6614916
Molecular FormulaC21H14ClN3O3S
Molecular Weight423.88 g/mol
Exact Mass423.04
IUPAC Name4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one
SMILESCC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)C1=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H14ClN3O3S/c1-12-16(8-13-2-7-18-19(9-13)28-11-27-18)20(26)25(24-12)21-23-17(10-29-21)14-3-5-15(22)6-4-14/h2-10H,11H2,1H3
InChIKeyBQZBHAKUZMYCEO-UHFFFAOYSA-N
XLogP5.00
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-[4-(4-chlorophenyl)thiazol-2-yl]-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylene]pyrazol-3-one
CID 5345901
3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acrylamide
CID 1311579
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-thiazolyl]-4-chlorobenzamide
CID 2329166
1,3-Benzodioxole-5-carbaldehyde (4-(4-chlorophenyl)-1,3-thiazol-2-YL)hydrazone
CID 9668636
1-(1,3-benzodioxol-5-yl)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 11509534
1-(1,3-benzodioxol-5-yl)-N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58609893
3-(1,3-benzodioxol-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acrylamide
CID 1222903
2-[3-(1,3-Benzodioxol-5-yl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 71508795
4-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1,3-thiazol-2-amine
CID 142727017
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 1001784
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one
CID 5343917
(E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1231898

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one (CID 6614916) is 4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one is CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)C1=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one?
The InChIKey is BQZBHAKUZMYCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O3S/c1-12-16(8-13-2-7-18-19(9-13)28-11-27-18)20(26)25(24-12)21-23-17(10-29-21)14-3-5-15(22)6-4-14/h2-10H,11H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one?
4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one has a molecular weight of 423.88 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylidene)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-one is sourced from PubChem (CID 6614916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).