(Z)-3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-phenylphenyl)-1,3-thiazol-2-imine

C33H28F2N4O4S2 — CID 99676442

IUPAC(Z)-3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-phenylphenyl)-1,3-thiazol-2-imine
SMILESO=S(=O)(c1ccc(/N=c2\scc(-c3ccc(-c4ccccc4)cc3)n2/N=C\c2ccc(OC(F)F)cc2)cc1)N1CCOCC1
InChIInChI=1S/C33H28F2N4O4S2/c34-32(35)43-29-14-6-24(7-15-29)22-36-39-31(27-10-8-26(9-11-27)25-4-2-1-3-5-25)23-44-33(39)37-28-12-16-30(17-13-28)45(40,41)38-18-20-42-21-19-38/h1-17,22-23,32H,18-21H2/b36-22-,37-33-
InChIKeyHABXCIVYKIDQQI-HOHUQNCVSA-N
MW646.74 g/mol
LogP6.62
Rot. Bonds9

About (Z)-3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-phenylphenyl)-1,3-thiazol-2-imine

(Z)-3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-phenylphenyl)-1,3-thiazol-2-imine (PubChem CID 99676442) has the molecular formula C33H28F2N4O4S2 and a molecular weight of 646.74 g/mol. Its IUPAC name is (Z)-3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-phenylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(Z)-3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-phenylphenyl)-1,3-thiazol-2-imine
PubChem CID99676442
Molecular FormulaC33H28F2N4O4S2
Molecular Weight646.74 g/mol
Exact Mass646.15
IUPAC Name(Z)-3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-phenylphenyl)-1,3-thiazol-2-imine
SMILESO=S(=O)(c1ccc(/N=c2\scc(-c3ccc(-c4ccccc4)cc3)n2/N=C\c2ccc(OC(F)F)cc2)cc1)N1CCOCC1
InChIInChI=1S/C33H28F2N4O4S2/c34-32(35)43-29-14-6-24(7-15-29)22-36-39-31(27-10-8-26(9-11-27)25-4-2-1-3-5-25)23-44-33(39)37-28-12-16-30(17-13-28)45(40,41)38-18-20-42-21-19-38/h1-17,22-23,32H,18-21H2/b36-22-,37-33-
InChIKeyHABXCIVYKIDQQI-HOHUQNCVSA-N
XLogP6.62
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.74
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(1-benzofuran-2-yl)-3-(benzylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 23851500
3-(1,3-benzodioxol-5-ylmethylideneamino)-4-(3-bromophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 23854309
(E)-4-(4-chlorophenyl)-3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 6906377
N,3-bis(4-methoxyphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18812771
4-[[4-[4-(difluoromethoxy)phenyl]-2-(2-morpholin-4-ylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzonitrile
CID 2378657
3-(1H-indol-3-ylmethylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-imine
CID 135814478
N-(4-morpholin-4-ylsulfonylphenyl)-1-phenylmethanimine
CID 968608
3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(4-methylphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 23731648
4-(4-bromophenyl)-3-(cyclohexylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 23820462
2-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]ethanol
CID 3665554
(E)-4-[4-(difluoromethoxy)phenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 6903469
4-(4-fluorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-3-pentan-3-yl-1,3-thiazol-2-imine
CID 23826839

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-phenylphenyl)-1,3-thiazol-2-imine?
The IUPAC name of (Z)-3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-phenylphenyl)-1,3-thiazol-2-imine (CID 99676442) is (Z)-3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-phenylphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for (Z)-3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-phenylphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for (Z)-3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-phenylphenyl)-1,3-thiazol-2-imine is O=S(=O)(c1ccc(/N=c2\scc(-c3ccc(-c4ccccc4)cc3)n2/N=C\c2ccc(OC(F)F)cc2)cc1)N1CCOCC1.
What is the InChIKey of (Z)-3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-phenylphenyl)-1,3-thiazol-2-imine?
The InChIKey is HABXCIVYKIDQQI-HOHUQNCVSA-N. The full InChI is InChI=1S/C33H28F2N4O4S2/c34-32(35)43-29-14-6-24(7-15-29)22-36-39-31(27-10-8-26(9-11-27)25-4-2-1-3-5-25)23-44-33(39)37-28-12-16-30(17-13-28)45(40,41)38-18-20-42-21-19-38/h1-17,22-23,32H,18-21H2/b36-22-,37-33-.
What are the key properties of (Z)-3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-phenylphenyl)-1,3-thiazol-2-imine?
(Z)-3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-phenylphenyl)-1,3-thiazol-2-imine has a molecular weight of 646.74 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-N-(4-morpholin-4-ylsulfonylphenyl)-4-(4-phenylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 99676442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).