5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3-[C-(2-aminoethenyl)-N-[5-bromo-2-(trifluoromethyl)phenyl]carbonimidoyl]-2,7-dioxabicyclo[4.2.0]octan-4-ol

C21H21BrClF3N6O3S — CID 174014291

IUPAC5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3-[C-(2-aminoethenyl)-N-[5-bromo-2-(trifluoromethyl)phenyl]carbonimidoyl]-2,7-dioxabicyclo[4.2.0]octan-4-ol
SMILESNC=C/C(=N\c1cc(Br)ccc1C(F)(F)F)C1OC2COC2C(N(N)/C=C(\N)c2nc(Cl)cs2)C1O
InChIInChI=1S/C21H21BrClF3N6O3S/c22-9-1-2-10(21(24,25)26)13(5-9)30-12(3-4-27)18-17(33)16(19-14(35-18)7-34-19)32(29)6-11(28)20-31-15(23)8-36-20/h1-6,8,14,16-19,33H,7,27-29H2/b4-3?,11-6-,30-12+
InChIKeyOEECYJGQFCUOAJ-LCQQYHTKSA-N
MW609.86 g/mol
LogP3.15
Rot. Bonds6

About 5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3-[C-(2-aminoethenyl)-N-[5-bromo-2-(trifluoromethyl)phenyl]carbonimidoyl]-2,7-dioxabicyclo[4.2.0]octan-4-ol

5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3-[C-(2-aminoethenyl)-N-[5-bromo-2-(trifluoromethyl)phenyl]carbonimidoyl]-2,7-dioxabicyclo[4.2.0]octan-4-ol (PubChem CID 174014291) has the molecular formula C21H21BrClF3N6O3S and a molecular weight of 609.86 g/mol. Its IUPAC name is 5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3-[C-(2-aminoethenyl)-N-[5-bromo-2-(trifluoromethyl)phenyl]carbonimidoyl]-2,7-dioxabicyclo[4.2.0]octan-4-ol.

Molecular Properties

Compound Name5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3-[C-(2-aminoethenyl)-N-[5-bromo-2-(trifluoromethyl)phenyl]carbonimidoyl]-2,7-dioxabicyclo[4.2.0]octan-4-ol
PubChem CID174014291
Molecular FormulaC21H21BrClF3N6O3S
Molecular Weight609.86 g/mol
Exact Mass608.02
IUPAC Name5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3-[C-(2-aminoethenyl)-N-[5-bromo-2-(trifluoromethyl)phenyl]carbonimidoyl]-2,7-dioxabicyclo[4.2.0]octan-4-ol
SMILESNC=C/C(=N\c1cc(Br)ccc1C(F)(F)F)C1OC2COC2C(N(N)/C=C(\N)c2nc(Cl)cs2)C1O
InChIInChI=1S/C21H21BrClF3N6O3S/c22-9-1-2-10(21(24,25)26)13(5-9)30-12(3-4-27)18-17(33)16(19-14(35-18)7-34-19)32(29)6-11(28)20-31-15(23)8-36-20/h1-6,8,14,16-19,33H,7,27-29H2/b4-3?,11-6-,30-12+
InChIKeyOEECYJGQFCUOAJ-LCQQYHTKSA-N
XLogP3.15
TPSA145.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.86
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3-[C-(2-aminoethenyl)-N-[5-bromo-2-(trifluoromethyl)phenyl]carbonimidoyl]-2,7-dioxabicyclo[4.2.0]octan-4-ol?
The IUPAC name of 5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3-[C-(2-aminoethenyl)-N-[5-bromo-2-(trifluoromethyl)phenyl]carbonimidoyl]-2,7-dioxabicyclo[4.2.0]octan-4-ol (CID 174014291) is 5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3-[C-(2-aminoethenyl)-N-[5-bromo-2-(trifluoromethyl)phenyl]carbonimidoyl]-2,7-dioxabicyclo[4.2.0]octan-4-ol.
What is the SMILES notation for 5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3-[C-(2-aminoethenyl)-N-[5-bromo-2-(trifluoromethyl)phenyl]carbonimidoyl]-2,7-dioxabicyclo[4.2.0]octan-4-ol?
The canonical SMILES for 5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3-[C-(2-aminoethenyl)-N-[5-bromo-2-(trifluoromethyl)phenyl]carbonimidoyl]-2,7-dioxabicyclo[4.2.0]octan-4-ol is NC=C/C(=N\c1cc(Br)ccc1C(F)(F)F)C1OC2COC2C(N(N)/C=C(\N)c2nc(Cl)cs2)C1O.
What is the InChIKey of 5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3-[C-(2-aminoethenyl)-N-[5-bromo-2-(trifluoromethyl)phenyl]carbonimidoyl]-2,7-dioxabicyclo[4.2.0]octan-4-ol?
The InChIKey is OEECYJGQFCUOAJ-LCQQYHTKSA-N. The full InChI is InChI=1S/C21H21BrClF3N6O3S/c22-9-1-2-10(21(24,25)26)13(5-9)30-12(3-4-27)18-17(33)16(19-14(35-18)7-34-19)32(29)6-11(28)20-31-15(23)8-36-20/h1-6,8,14,16-19,33H,7,27-29H2/b4-3?,11-6-,30-12+.
What are the key properties of 5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3-[C-(2-aminoethenyl)-N-[5-bromo-2-(trifluoromethyl)phenyl]carbonimidoyl]-2,7-dioxabicyclo[4.2.0]octan-4-ol?
5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3-[C-(2-aminoethenyl)-N-[5-bromo-2-(trifluoromethyl)phenyl]carbonimidoyl]-2,7-dioxabicyclo[4.2.0]octan-4-ol has a molecular weight of 609.86 g/mol, XLogP of 3.15, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-3-[C-(2-aminoethenyl)-N-[5-bromo-2-(trifluoromethyl)phenyl]carbonimidoyl]-2,7-dioxabicyclo[4.2.0]octan-4-ol is sourced from PubChem (CID 174014291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).