N-(2-methoxyphenyl)-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine

C21H23N3O3S2 — CID 4605024

IUPACN-(2-methoxyphenyl)-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
SMILESCOc1ccccc1/N=c1\scc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
InChIInChI=1S/C21H23N3O3S2/c1-23-19(15-28-21(23)22-18-7-3-4-8-20(18)27-2)16-9-11-17(12-10-16)29(25,26)24-13-5-6-14-24/h3-4,7-12,15H,5-6,13-14H2,1-2H3/b22-21-
InChIKeyZNZRSYWTYDUJAD-DQRAZIAOSA-N
MW429.57 g/mol
LogP3.78
Rot. Bonds5

About N-(2-methoxyphenyl)-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine

N-(2-methoxyphenyl)-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine (PubChem CID 4605024) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
PubChem CID4605024
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC NameN-(2-methoxyphenyl)-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
SMILESCOc1ccccc1/N=c1\scc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
InChIInChI=1S/C21H23N3O3S2/c1-23-19(15-28-21(23)22-18-7-3-4-8-20(18)27-2)16-9-11-17(12-10-16)29(25,26)24-13-5-6-14-24/h3-4,7-12,15H,5-6,13-14H2,1-2H3/b22-21-
InChIKeyZNZRSYWTYDUJAD-DQRAZIAOSA-N
XLogP3.78
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

N,N-dihydroxy-2-methoxy-5-[3-(4-methylphenyl)sulfonyl-1,3-thiazolidin-2-yl]aniline
CID 121231404
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CID 145959110
4-tert-butyl-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-N-(2-methoxyphenyl)benzenesulfonamide
CID 1431141
3-[(2Z)-2-({4-[chloro(difluoro)methoxy]phenyl}imino)-4-[4-(pyrrolidin-1-ylsulfonyl)phenyl]-1,3-thiazol-3(2H)-yl]propan-1-ol
CID 4413339
(E)-N-(3-ethyl-4-methoxybenzo[d]thiazol-2(3H)-ylidene)-2-tosylacetamide
CID 16799516
4-[[3-Cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
CID 122185244
CID 145976656
CID 145976656
4-[[3-Ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
CID 156020567
N-(4-ethoxyphenyl)-N-(4-[4-(4-morpholinylsulfonyl)phenyl]-3-propyl-1,3-thiazol-2(3H)-ylidene)amine
CID 1037718
3-[(2Z)-2-[(4-methoxyphenyl)imino]-4-[4-(morpholin-4-ylsulfonyl)phenyl]-1,3-thiazol-3(2H)-yl]propan-1-ol
CID 6602843
N-[(2Z)-3-ethyl-4-[4-(piperidin-1-ylsulfonyl)phenyl]-1,3-thiazol-2(3H)-ylidene]-2-methoxyaniline
CID 1514953
2-methoxy-N-[(2Z)-3-methyl-4-[4-(morpholin-4-ylsulfonyl)phenyl]-1,3-thiazol-2(3H)-ylidene]aniline
CID 3249083

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The IUPAC name of N-(2-methoxyphenyl)-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine (CID 4605024) is N-(2-methoxyphenyl)-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(2-methoxyphenyl)-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-(2-methoxyphenyl)-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine is COc1ccccc1/N=c1\scc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C.
What is the InChIKey of N-(2-methoxyphenyl)-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The InChIKey is ZNZRSYWTYDUJAD-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-23-19(15-28-21(23)22-18-7-3-4-8-20(18)27-2)16-9-11-17(12-10-16)29(25,26)24-13-5-6-14-24/h3-4,7-12,15H,5-6,13-14H2,1-2H3/b22-21-.
What are the key properties of N-(2-methoxyphenyl)-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
N-(2-methoxyphenyl)-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine has a molecular weight of 429.57 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-3-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 4605024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).