methyl 2-[1-(1,3-benzothiazol-2-yl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazol-3-yl]acetate

C22H20N4O3S — CID 4637740

IUPACmethyl 2-[1-(1,3-benzothiazol-2-yl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazol-3-yl]acetate
SMILESCOC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C22H20N4O3S/c1-25(2)15-10-8-14(9-11-15)12-16-18(13-20(27)29-3)24-26(21(16)28)22-23-17-6-4-5-7-19(17)30-22/h4-12H,13H2,1-3H3
InChIKeyCDHIOASFIWLNKB-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.71
Rot. Bonds5

About methyl 2-[1-(1,3-benzothiazol-2-yl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazol-3-yl]acetate

methyl 2-[1-(1,3-benzothiazol-2-yl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazol-3-yl]acetate (PubChem CID 4637740) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is methyl 2-[1-(1,3-benzothiazol-2-yl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(1,3-benzothiazol-2-yl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazol-3-yl]acetate
PubChem CID4637740
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Namemethyl 2-[1-(1,3-benzothiazol-2-yl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazol-3-yl]acetate
SMILESCOC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C22H20N4O3S/c1-25(2)15-10-8-14(9-11-15)12-16-18(13-20(27)29-3)24-26(21(16)28)22-23-17-6-4-5-7-19(17)30-22/h4-12H,13H2,1-3H3
InChIKeyCDHIOASFIWLNKB-UHFFFAOYSA-N
XLogP3.71
TPSA75.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[[4-(dimethylamino)phenyl]methylidene]pyrazol-3-one
CID 2874875
methyl 2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
CID 71625446
(4E)-2-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)methylidene]-5-[(4-chlorophenyl)sulfanylmethyl]pyrazol-3-one
CID 6512767
(4Z)-2-(1,3-benzothiazol-2-yl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one
CID 6055134
(4E)-2-(1,3-benzothiazol-2-yl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one
CID 6520258
(4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazol-3-one
CID 135641860
2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3,4-dimethoxyphenyl)methylidene]pyrazol-3-one
CID 4584400
4-(1,3-benzodioxol-5-ylmethylidene)-2-(1,3-benzothiazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one
CID 5203900
ethyl 2-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4618609
(4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]pyrazol-3-one
CID 135641861
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-[4-(dimethylamino)phenyl]oxamide
CID 121107917
3-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)phenyl]propanamide
CID 17459361

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(1,3-benzothiazol-2-yl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazol-3-yl]acetate?
The IUPAC name of methyl 2-[1-(1,3-benzothiazol-2-yl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazol-3-yl]acetate (CID 4637740) is methyl 2-[1-(1,3-benzothiazol-2-yl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-(1,3-benzothiazol-2-yl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazol-3-yl]acetate?
The canonical SMILES for methyl 2-[1-(1,3-benzothiazol-2-yl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazol-3-yl]acetate is COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=Cc1ccc(N(C)C)cc1.
What is the InChIKey of methyl 2-[1-(1,3-benzothiazol-2-yl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazol-3-yl]acetate?
The InChIKey is CDHIOASFIWLNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-25(2)15-10-8-14(9-11-15)12-16-18(13-20(27)29-3)24-26(21(16)28)22-23-17-6-4-5-7-19(17)30-22/h4-12H,13H2,1-3H3.
What are the key properties of methyl 2-[1-(1,3-benzothiazol-2-yl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazol-3-yl]acetate?
methyl 2-[1-(1,3-benzothiazol-2-yl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazol-3-yl]acetate has a molecular weight of 420.49 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(1,3-benzothiazol-2-yl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazol-3-yl]acetate is sourced from PubChem (CID 4637740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).