3-cycloheptyl-4-(2,5-dimethoxyphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine

C28H35N3O5S2 — CID 23827955

IUPAC3-cycloheptyl-4-(2,5-dimethoxyphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(OC)c(-c2cs/c(=N\c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C2CCCCCC2)c1
InChIInChI=1S/C28H35N3O5S2/c1-34-23-11-14-27(35-2)25(19-23)26-20-37-28(31(26)22-7-5-3-4-6-8-22)29-21-9-12-24(13-10-21)38(32,33)30-15-17-36-18-16-30/h9-14,19-20,22H,3-8,15-18H2,1-2H3/b29-28-
InChIKeySNMSKQMHCIZROO-ZIADKAODSA-N
MW557.74 g/mol
LogP5.38
Rot. Bonds7

About 3-cycloheptyl-4-(2,5-dimethoxyphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine

3-cycloheptyl-4-(2,5-dimethoxyphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine (PubChem CID 23827955) has the molecular formula C28H35N3O5S2 and a molecular weight of 557.74 g/mol. Its IUPAC name is 3-cycloheptyl-4-(2,5-dimethoxyphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-cycloheptyl-4-(2,5-dimethoxyphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
PubChem CID23827955
Molecular FormulaC28H35N3O5S2
Molecular Weight557.74 g/mol
Exact Mass557.20
IUPAC Name3-cycloheptyl-4-(2,5-dimethoxyphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
SMILESCOc1ccc(OC)c(-c2cs/c(=N\c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C2CCCCCC2)c1
InChIInChI=1S/C28H35N3O5S2/c1-34-23-11-14-27(35-2)25(19-23)26-20-37-28(31(26)22-7-5-3-4-6-8-22)29-21-9-12-24(13-10-21)38(32,33)30-15-17-36-18-16-30/h9-14,19-20,22H,3-8,15-18H2,1-2H3/b29-28-
InChIKeySNMSKQMHCIZROO-ZIADKAODSA-N
XLogP5.38
TPSA82.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N,3-bis(4-methoxyphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18812771
2-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]ethanol
CID 3665554
4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine
CID 18812836
3-(cyclooctylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23794107
3-cyclohexyl-N-(4-methoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-2-imine
CID 18812844
3-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 1017711
N-(4-ethoxyphenyl)-3-(2-methoxyethyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813008
4-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-methoxyethyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 18812782
3-cyclopentyl-4-(furan-2-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 23906653
3-cyclohexyl-N-phenyl-4-(3-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 4701384
3-cyclopentyl-N-(4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23883477
4-[4-(azepan-1-ylsulfonyl)phenyl]-3-tert-butyl-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 18812808

Frequently Asked Questions

What is the IUPAC name of 3-cycloheptyl-4-(2,5-dimethoxyphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-cycloheptyl-4-(2,5-dimethoxyphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine (CID 23827955) is 3-cycloheptyl-4-(2,5-dimethoxyphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-cycloheptyl-4-(2,5-dimethoxyphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-cycloheptyl-4-(2,5-dimethoxyphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine is COc1ccc(OC)c(-c2cs/c(=N\c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2C2CCCCCC2)c1.
What is the InChIKey of 3-cycloheptyl-4-(2,5-dimethoxyphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The InChIKey is SNMSKQMHCIZROO-ZIADKAODSA-N. The full InChI is InChI=1S/C28H35N3O5S2/c1-34-23-11-14-27(35-2)25(19-23)26-20-37-28(31(26)22-7-5-3-4-6-8-22)29-21-9-12-24(13-10-21)38(32,33)30-15-17-36-18-16-30/h9-14,19-20,22H,3-8,15-18H2,1-2H3/b29-28-.
What are the key properties of 3-cycloheptyl-4-(2,5-dimethoxyphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?
3-cycloheptyl-4-(2,5-dimethoxyphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine has a molecular weight of 557.74 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyl-4-(2,5-dimethoxyphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23827955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).