N,N-dimethyl-3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide

C27H21N5O3S2 — CID 3750893

IUPACN,N-dimethyl-3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc4ccccc4n3c2=O)c1
InChIInChI=1S/C27H21N5O3S2/c1-30(2)37(34,35)21-12-8-9-18(15-21)25-19(17-31(29-25)20-10-4-3-5-11-20)16-24-26(33)32-23-14-7-6-13-22(23)28-27(32)36-24/h3-17H,1-2H3
InChIKeyRDESVXAKFHQECO-UHFFFAOYSA-N
MW527.63 g/mol
LogP3.56
Rot. Bonds5

About N,N-dimethyl-3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide

N,N-dimethyl-3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide (PubChem CID 3750893) has the molecular formula C27H21N5O3S2 and a molecular weight of 527.63 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
PubChem CID3750893
Molecular FormulaC27H21N5O3S2
Molecular Weight527.63 g/mol
Exact Mass527.11
IUPAC NameN,N-dimethyl-3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc4ccccc4n3c2=O)c1
InChIInChI=1S/C27H21N5O3S2/c1-30(2)37(34,35)21-12-8-9-18(15-21)25-19(17-31(29-25)20-10-4-3-5-11-20)16-24-26(33)32-23-14-7-6-13-22(23)28-27(32)36-24/h3-17H,1-2H3
InChIKeyRDESVXAKFHQECO-UHFFFAOYSA-N
XLogP3.56
TPSA89.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]-N,N-dipropylbenzenesulfonamide
CID 4700921
(2Z)-2-[[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1382147
2-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 5235248
2-[[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3781530
2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2907738
(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
CID 2000944
3-[4-[(Z)-[2-[(E)-2-(4-butoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 18821568
N,N-dimethyl-3-[4-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
CID 4700673
4-[(5Z)-5-[[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6238797
N,N-dimethyl-3-[4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
CID 5172492
3-[4-[(Z)-[2-[(E)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-1-phenylpyrazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 18821570
6-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 4504013

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide (CID 3750893) is N,N-dimethyl-3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide is CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc4ccccc4n3c2=O)c1.
What is the InChIKey of N,N-dimethyl-3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide?
The InChIKey is RDESVXAKFHQECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O3S2/c1-30(2)37(34,35)21-12-8-9-18(15-21)25-19(17-31(29-25)20-10-4-3-5-11-20)16-24-26(33)32-23-14-7-6-13-22(23)28-27(32)36-24/h3-17H,1-2H3.
What are the key properties of N,N-dimethyl-3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide?
N,N-dimethyl-3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide has a molecular weight of 527.63 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 3750893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).