2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-(furan-2-ylmethyliminomethyl)-1H-pyrazol-3-one

C23H17ClN4O2S2 — CID 1071025

IUPAC2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-(furan-2-ylmethyliminomethyl)-1H-pyrazol-3-one
SMILESO=c1c(/C=N/Cc2ccco2)c(CSc2ccc(Cl)cc2)[nH]n1-c1nc2ccccc2s1
InChIInChI=1S/C23H17ClN4O2S2/c24-15-7-9-17(10-8-15)31-14-20-18(13-25-12-16-4-3-11-30-16)22(29)28(27-20)23-26-19-5-1-2-6-21(19)32-23/h1-11,13,27H,12,14H2/b25-13+
InChIKeyMCVUVXZGPCCVIY-DHRITJCHSA-N
MW481.00 g/mol
LogP5.93
Rot. Bonds7

About 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-(furan-2-ylmethyliminomethyl)-1H-pyrazol-3-one

2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-(furan-2-ylmethyliminomethyl)-1H-pyrazol-3-one (PubChem CID 1071025) has the molecular formula C23H17ClN4O2S2 and a molecular weight of 481.00 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-(furan-2-ylmethyliminomethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-(furan-2-ylmethyliminomethyl)-1H-pyrazol-3-one
PubChem CID1071025
Molecular FormulaC23H17ClN4O2S2
Molecular Weight481.00 g/mol
Exact Mass480.05
IUPAC Name2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-(furan-2-ylmethyliminomethyl)-1H-pyrazol-3-one
SMILESO=c1c(/C=N/Cc2ccco2)c(CSc2ccc(Cl)cc2)[nH]n1-c1nc2ccccc2s1
InChIInChI=1S/C23H17ClN4O2S2/c24-15-7-9-17(10-8-15)31-14-20-18(13-25-12-16-4-3-11-30-16)22(29)28(27-20)23-26-19-5-1-2-6-21(19)32-23/h1-11,13,27H,12,14H2/b25-13+
InChIKeyMCVUVXZGPCCVIY-DHRITJCHSA-N
XLogP5.93
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.00
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-yl)-4-{1-[(2-furylmethyl)amino]propylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one
CID 1365593
(4Z)-2-(1,3-benzothiazol-2-yl)-4-[1-(furan-2-ylmethylamino)ethylidene]-5-methylpyrazol-3-one
CID 645961
2-Benzothiazol-2-yl-4-[1-(furan-2-ylmethylimino)-ethyl]-5-trifluoromethyl-1,2-dihydro-pyrazol-3-one
CID 1128152
(4Z)-2-(1,3-benzothiazol-2-yl)-4-{1-[(furan-2-ylmethyl)amino]ethylidene}-5-{[(4-methylphenyl)sulfanyl]methyl}-2,4-dihydro-3H-pyrazol-3-one
CID 3310562
(4E)-1-(1,3-Benzothiazol-2-YL)-4-({[(furan-2-YL)methyl]amino}methylidene)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-5-one
CID 3630160
(E)-1-(benzo[d]thiazol-2-yl)-4-(1-((furan-2-ylmethyl)amino)ethylidene)-3-phenyl-1H-pyrazol-5(4H)-one
CID 4265740
(4E)-2-(1,3-benzothiazol-2-yl)-4-{[(furan-2-ylmethyl)amino]methylidene}-5-{[(4-methylphenyl)sulfanyl]methyl}-2,4-dihydro-3H-pyrazol-3-one
CID 4441516
2-(1,3-benzothiazol-2-yl)-4-{[(2-furylmethyl)amino]methylene}-5-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 5106871
1-(1,3-Benzothiazol-2-yl)-3-(3-chlorophenyl)-1-(furan-2-ylmethyl)urea
CID 1956350
5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]thiophene-2-carboxamide
CID 7543466
4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]benzamide
CID 8609059
3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-furan-2-ylmethylideneamino]benzamide
CID 8609066

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-(furan-2-ylmethyliminomethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-(furan-2-ylmethyliminomethyl)-1H-pyrazol-3-one (CID 1071025) is 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-(furan-2-ylmethyliminomethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-(furan-2-ylmethyliminomethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-(furan-2-ylmethyliminomethyl)-1H-pyrazol-3-one is O=c1c(/C=N/Cc2ccco2)c(CSc2ccc(Cl)cc2)[nH]n1-c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-(furan-2-ylmethyliminomethyl)-1H-pyrazol-3-one?
The InChIKey is MCVUVXZGPCCVIY-DHRITJCHSA-N. The full InChI is InChI=1S/C23H17ClN4O2S2/c24-15-7-9-17(10-8-15)31-14-20-18(13-25-12-16-4-3-11-30-16)22(29)28(27-20)23-26-19-5-1-2-6-21(19)32-23/h1-11,13,27H,12,14H2/b25-13+.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-(furan-2-ylmethyliminomethyl)-1H-pyrazol-3-one?
2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-(furan-2-ylmethyliminomethyl)-1H-pyrazol-3-one has a molecular weight of 481.00 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-(furan-2-ylmethyliminomethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 1071025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).