(Z)-2-amino-4-[5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-methoxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]-4-[5-chloro-2-(trifluoromethyl)phenyl]iminobut-2-enamide

C23H23Cl2F3N6O4S — CID 164546361

IUPAC(Z)-2-amino-4-[5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-methoxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]-4-[5-chloro-2-(trifluoromethyl)phenyl]iminobut-2-enamide
SMILESCOC1C(C(/C=C(\N)C(N)=O)=N/c2cc(Cl)ccc2C(F)(F)F)OC2COC2C1N/C=C(\N)c1nc(Cl)cs1
InChIInChI=1S/C23H23Cl2F3N6O4S/c1-36-20-17(32-6-12(30)22-34-16(25)8-39-22)19-15(7-37-19)38-18(20)14(5-11(29)21(31)35)33-13-4-9(24)2-3-10(13)23(26,27)28/h2-6,8,15,17-20,32H,7,29-30H2,1H3,(H2,31,35)/b11-5-,12-6-,33-14+
InChIKeyFOROKQVXXAJVQW-CFPYLLEESA-N
MW607.44 g/mol
LogP2.97
Rot. Bonds8

About (Z)-2-amino-4-[5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-methoxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]-4-[5-chloro-2-(trifluoromethyl)phenyl]iminobut-2-enamide

(Z)-2-amino-4-[5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-methoxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]-4-[5-chloro-2-(trifluoromethyl)phenyl]iminobut-2-enamide (PubChem CID 164546361) has the molecular formula C23H23Cl2F3N6O4S and a molecular weight of 607.44 g/mol. Its IUPAC name is (Z)-2-amino-4-[5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-methoxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]-4-[5-chloro-2-(trifluoromethyl)phenyl]iminobut-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-4-[5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-methoxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]-4-[5-chloro-2-(trifluoromethyl)phenyl]iminobut-2-enamide
PubChem CID164546361
Molecular FormulaC23H23Cl2F3N6O4S
Molecular Weight607.44 g/mol
Exact Mass606.08
IUPAC Name(Z)-2-amino-4-[5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-methoxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]-4-[5-chloro-2-(trifluoromethyl)phenyl]iminobut-2-enamide
SMILESCOC1C(C(/C=C(\N)C(N)=O)=N/c2cc(Cl)ccc2C(F)(F)F)OC2COC2C1N/C=C(\N)c1nc(Cl)cs1
InChIInChI=1S/C23H23Cl2F3N6O4S/c1-36-20-17(32-6-12(30)22-34-16(25)8-39-22)19-15(7-37-19)38-18(20)14(5-11(29)21(31)35)33-13-4-9(24)2-3-10(13)23(26,27)28/h2-6,8,15,17-20,32H,7,29-30H2,1H3,(H2,31,35)/b11-5-,12-6-,33-14+
InChIKeyFOROKQVXXAJVQW-CFPYLLEESA-N
XLogP2.97
TPSA160.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.44
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-amino-4-[5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-methoxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]-4-[5-chloro-2-(trifluoromethyl)phenyl]iminobut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-4-[5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-methoxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]-4-[5-chloro-2-(trifluoromethyl)phenyl]iminobut-2-enamide?
The IUPAC name of (Z)-2-amino-4-[5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-methoxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]-4-[5-chloro-2-(trifluoromethyl)phenyl]iminobut-2-enamide (CID 164546361) is (Z)-2-amino-4-[5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-methoxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]-4-[5-chloro-2-(trifluoromethyl)phenyl]iminobut-2-enamide.
What is the SMILES notation for (Z)-2-amino-4-[5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-methoxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]-4-[5-chloro-2-(trifluoromethyl)phenyl]iminobut-2-enamide?
The canonical SMILES for (Z)-2-amino-4-[5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-methoxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]-4-[5-chloro-2-(trifluoromethyl)phenyl]iminobut-2-enamide is COC1C(C(/C=C(\N)C(N)=O)=N/c2cc(Cl)ccc2C(F)(F)F)OC2COC2C1N/C=C(\N)c1nc(Cl)cs1.
What is the InChIKey of (Z)-2-amino-4-[5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-methoxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]-4-[5-chloro-2-(trifluoromethyl)phenyl]iminobut-2-enamide?
The InChIKey is FOROKQVXXAJVQW-CFPYLLEESA-N. The full InChI is InChI=1S/C23H23Cl2F3N6O4S/c1-36-20-17(32-6-12(30)22-34-16(25)8-39-22)19-15(7-37-19)38-18(20)14(5-11(29)21(31)35)33-13-4-9(24)2-3-10(13)23(26,27)28/h2-6,8,15,17-20,32H,7,29-30H2,1H3,(H2,31,35)/b11-5-,12-6-,33-14+.
What are the key properties of (Z)-2-amino-4-[5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-methoxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]-4-[5-chloro-2-(trifluoromethyl)phenyl]iminobut-2-enamide?
(Z)-2-amino-4-[5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-methoxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]-4-[5-chloro-2-(trifluoromethyl)phenyl]iminobut-2-enamide has a molecular weight of 607.44 g/mol, XLogP of 2.97, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-4-[5-[[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-4-methoxy-2,7-dioxabicyclo[4.2.0]octan-3-yl]-4-[5-chloro-2-(trifluoromethyl)phenyl]iminobut-2-enamide is sourced from PubChem (CID 164546361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).