[4-[(Z)-(10-bromo-3-oxo-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-4-ylidene)methyl]-2-methoxyphenyl] acetate

C18H12BrN3O4S — CID 2257455

IUPAC[4-[(Z)-(10-bromo-3-oxo-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-4-ylidene)methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=c2\sc3nc4cc(Br)cnc4n3c2=O)ccc1OC(C)=O
InChIInChI=1S/C18H12BrN3O4S/c1-9(23)26-13-4-3-10(5-14(13)25-2)6-15-17(24)22-16-12(21-18(22)27-15)7-11(19)8-20-16/h3-8H,1-2H3/b15-6-
InChIKeyIPUXBPKMNJWTQR-UUASQNMZSA-N
MW446.28 g/mol
LogP2.55
Rot. Bonds3

About [4-[(Z)-(10-bromo-3-oxo-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-4-ylidene)methyl]-2-methoxyphenyl] acetate

[4-[(Z)-(10-bromo-3-oxo-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-4-ylidene)methyl]-2-methoxyphenyl] acetate (PubChem CID 2257455) has the molecular formula C18H12BrN3O4S and a molecular weight of 446.28 g/mol. Its IUPAC name is [4-[(Z)-(10-bromo-3-oxo-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-4-ylidene)methyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-(10-bromo-3-oxo-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-4-ylidene)methyl]-2-methoxyphenyl] acetate
PubChem CID2257455
Molecular FormulaC18H12BrN3O4S
Molecular Weight446.28 g/mol
Exact Mass444.97
IUPAC Name[4-[(Z)-(10-bromo-3-oxo-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-4-ylidene)methyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=c2\sc3nc4cc(Br)cnc4n3c2=O)ccc1OC(C)=O
InChIInChI=1S/C18H12BrN3O4S/c1-9(23)26-13-4-3-10(5-14(13)25-2)6-15-17(24)22-16-12(21-18(22)27-15)7-11(19)8-20-16/h3-8H,1-2H3/b15-6-
InChIKeyIPUXBPKMNJWTQR-UUASQNMZSA-N
XLogP2.55
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.28
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[(Z)-(10-bromo-3-oxo-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-4-ylidene)methyl]-2-methoxyphenyl] acetate with MolForge

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Related Compounds

10-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
CID 1089832
(4Z)-10-bromo-4-[[4-(dimethylamino)phenyl]methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
CID 2257415
[2-methoxy-4-[(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate
CID 4090045
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2256910
10-bromo-4-[(3-methylthiophen-2-yl)methylidene]-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one
CID 4198753
[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] benzoate
CID 124544960
[2-methoxy-4-[(Z)-(6-oxo-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate
CID 6527455
[4-[(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,6-dimethoxyphenyl] acetate
CID 1239096
(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126395641
2-[[4-[2-(4-bromophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3735817
[4-[(Z)-[2-(4-ethoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2-methoxyphenyl] acetate
CID 2149537
(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1245045

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(10-bromo-3-oxo-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-4-ylidene)methyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(Z)-(10-bromo-3-oxo-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-4-ylidene)methyl]-2-methoxyphenyl] acetate (CID 2257455) is [4-[(Z)-(10-bromo-3-oxo-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-4-ylidene)methyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(Z)-(10-bromo-3-oxo-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-4-ylidene)methyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(Z)-(10-bromo-3-oxo-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-4-ylidene)methyl]-2-methoxyphenyl] acetate is COc1cc(/C=c2\sc3nc4cc(Br)cnc4n3c2=O)ccc1OC(C)=O.
What is the InChIKey of [4-[(Z)-(10-bromo-3-oxo-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-4-ylidene)methyl]-2-methoxyphenyl] acetate?
The InChIKey is IPUXBPKMNJWTQR-UUASQNMZSA-N. The full InChI is InChI=1S/C18H12BrN3O4S/c1-9(23)26-13-4-3-10(5-14(13)25-2)6-15-17(24)22-16-12(21-18(22)27-15)7-11(19)8-20-16/h3-8H,1-2H3/b15-6-.
What are the key properties of [4-[(Z)-(10-bromo-3-oxo-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-4-ylidene)methyl]-2-methoxyphenyl] acetate?
[4-[(Z)-(10-bromo-3-oxo-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-4-ylidene)methyl]-2-methoxyphenyl] acetate has a molecular weight of 446.28 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(10-bromo-3-oxo-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-4-ylidene)methyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 2257455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).