4-[4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid

C21H18ClN3O4S2 — CID 154396187

IUPAC4-[4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
SMILESCCN1C(=CC=C2C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C)Sc2ccc(Cl)cc21
InChIInChI=1S/C21H18ClN3O4S2/c1-3-24-18-12-14(22)4-10-19(18)30-20(24)11-9-17-13(2)23-25(21(17)26)15-5-7-16(8-6-15)31(27,28)29/h4-12H,3H2,1-2H3,(H,27,28,29)
InChIKeyMQKHFARVASJTNZ-UHFFFAOYSA-N
MW475.98 g/mol
LogP4.71
Rot. Bonds4

About 4-[4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid

4-[4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid (PubChem CID 154396187) has the molecular formula C21H18ClN3O4S2 and a molecular weight of 475.98 g/mol. Its IUPAC name is 4-[4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
PubChem CID154396187
Molecular FormulaC21H18ClN3O4S2
Molecular Weight475.98 g/mol
Exact Mass475.04
IUPAC Name4-[4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
SMILESCCN1C(=CC=C2C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C)Sc2ccc(Cl)cc21
InChIInChI=1S/C21H18ClN3O4S2/c1-3-24-18-12-14(22)4-10-19(18)30-20(24)11-9-17-13(2)23-25(21(17)26)15-5-7-16(8-6-15)31(27,28)29/h4-12H,3H2,1-2H3,(H,27,28,29)
InChIKeyMQKHFARVASJTNZ-UHFFFAOYSA-N
XLogP4.71
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 54.71
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid?
The IUPAC name of 4-[4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid (CID 154396187) is 4-[4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid?
The canonical SMILES for 4-[4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid is CCN1C(=CC=C2C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C)Sc2ccc(Cl)cc21.
What is the InChIKey of 4-[4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid?
The InChIKey is MQKHFARVASJTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4S2/c1-3-24-18-12-14(22)4-10-19(18)30-20(24)11-9-17-13(2)23-25(21(17)26)15-5-7-16(8-6-15)31(27,28)29/h4-12H,3H2,1-2H3,(H,27,28,29).
What are the key properties of 4-[4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid?
4-[4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid has a molecular weight of 475.98 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid is sourced from PubChem (CID 154396187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).