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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Related Compounds

(2E)-3,3-dimethyl-2-[(E,4Z)-4-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]but-2-enylidene]-1-(2-sulfoethyl)indole-5-sulfonic acid
CID 25255026
5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 4286784
4-[(4Z)-3-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrazol-1-yl]benzenesulfonic acid
CID 18339045
4-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonic acid
CID 2921494
4-[(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 91746018
5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(2-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one
CID 3094766
4-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 6438091
4-[(4Z)-4-[(2E)-2-[5-chloro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonic acid
CID 142297707
4-[(4Z)-4-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 3154290
disodium;4-[3-methyl-4-[3-[3-methyl-5-oxido-1-(4-sulfophenyl)pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzenesulfonate
CID 136918651
azane;4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 173220120
4-[5-methyl-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 6087952

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).