3-(cyclooctylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine

C30H38N4O6S2 — CID 23794107

IUPAC3-(cyclooctylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
SMILESCOc1cc(-c2cs/c(=N\c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2N=C2CCCCCCC2)cc(OC)c1OC
InChIInChI=1S/C30H38N4O6S2/c1-37-27-19-22(20-28(38-2)29(27)39-3)26-21-41-30(34(26)32-24-9-7-5-4-6-8-10-24)31-23-11-13-25(14-12-23)42(35,36)33-15-17-40-18-16-33/h11-14,19-21H,4-10,15-18H2,1-3H3/b31-30-
InChIKeySWQRIFMAXPCXGY-KTMFPKCZSA-N
MW614.79 g/mol
LogP5.44
Rot. Bonds8

About 3-(cyclooctylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine

3-(cyclooctylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 23794107) has the molecular formula C30H38N4O6S2 and a molecular weight of 614.79 g/mol. Its IUPAC name is 3-(cyclooctylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(cyclooctylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
PubChem CID23794107
Molecular FormulaC30H38N4O6S2
Molecular Weight614.79 g/mol
Exact Mass614.22
IUPAC Name3-(cyclooctylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
SMILESCOc1cc(-c2cs/c(=N\c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2N=C2CCCCCCC2)cc(OC)c1OC
InChIInChI=1S/C30H38N4O6S2/c1-37-27-19-22(20-28(38-2)29(27)39-3)26-21-41-30(34(26)32-24-9-7-5-4-6-8-10-24)31-23-11-13-25(14-12-23)42(35,36)33-15-17-40-18-16-33/h11-14,19-21H,4-10,15-18H2,1-3H3/b31-30-
InChIKeySWQRIFMAXPCXGY-KTMFPKCZSA-N
XLogP5.44
TPSA103.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(cyclopentylideneamino)-4-(3,4-dimethylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 23761600
4-(4-bromophenyl)-3-(cyclohexylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 23820462
3-(cyclopentylideneamino)-4-(3,4-dichlorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 23989036
3-cycloheptyl-4-(2,5-dimethoxyphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 23827955
N,3-bis(4-methoxyphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18812771
6-[3-[(3,4-dimethoxyphenyl)methyl]-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23827003
3-(cyclohexylideneamino)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 4831445
2-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]ethanol
CID 3665554
3-ethyl-N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813136
4-methyl-N-(4-morpholin-4-ylsulfonylphenyl)-3-propan-2-yl-1,3-thiazol-2-imine
CID 23961498
4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine
CID 18812836
3-butan-2-yl-4-methyl-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 23935571

Frequently Asked Questions

What is the IUPAC name of 3-(cyclooctylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-(cyclooctylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine (CID 23794107) is 3-(cyclooctylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(cyclooctylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-(cyclooctylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is COc1cc(-c2cs/c(=N\c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2N=C2CCCCCCC2)cc(OC)c1OC.
What is the InChIKey of 3-(cyclooctylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
The InChIKey is SWQRIFMAXPCXGY-KTMFPKCZSA-N. The full InChI is InChI=1S/C30H38N4O6S2/c1-37-27-19-22(20-28(38-2)29(27)39-3)26-21-41-30(34(26)32-24-9-7-5-4-6-8-10-24)31-23-11-13-25(14-12-23)42(35,36)33-15-17-40-18-16-33/h11-14,19-21H,4-10,15-18H2,1-3H3/b31-30-.
What are the key properties of 3-(cyclooctylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine?
3-(cyclooctylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 614.79 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclooctylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23794107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).