6-bromo-8-ethoxy-3-[2-[(2E)-2-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one

C31H25BrN6O5S — CID 162656639

IUPAC6-bromo-8-ethoxy-3-[2-[(2E)-2-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESCCOc1cc(Br)cc2cc(-c3csc(N/N=C/c4ccc(OCc5cn(-c6ccc(OC)cc6)nn5)cc4)n3)c(=O)oc12
InChIInChI=1S/C31H25BrN6O5S/c1-3-41-28-14-21(32)12-20-13-26(30(39)43-29(20)28)27-18-44-31(34-27)36-33-15-19-4-8-25(9-5-19)42-17-22-16-38(37-35-22)23-6-10-24(40-2)11-7-23/h4-16,18H,3,17H2,1-2H3,(H,34,36)/b33-15+
InChIKeyYMXARFXPYBATJD-ROPCREHHSA-N
MW673.55 g/mol
LogP6.69
Rot. Bonds11

About 6-bromo-8-ethoxy-3-[2-[(2E)-2-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one

6-bromo-8-ethoxy-3-[2-[(2E)-2-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 162656639) has the molecular formula C31H25BrN6O5S and a molecular weight of 673.55 g/mol. Its IUPAC name is 6-bromo-8-ethoxy-3-[2-[(2E)-2-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-8-ethoxy-3-[2-[(2E)-2-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID162656639
Molecular FormulaC31H25BrN6O5S
Molecular Weight673.55 g/mol
Exact Mass672.08
IUPAC Name6-bromo-8-ethoxy-3-[2-[(2E)-2-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESCCOc1cc(Br)cc2cc(-c3csc(N/N=C/c4ccc(OCc5cn(-c6ccc(OC)cc6)nn5)cc4)n3)c(=O)oc12
InChIInChI=1S/C31H25BrN6O5S/c1-3-41-28-14-21(32)12-20-13-26(30(39)43-29(20)28)27-18-44-31(34-27)36-33-15-19-4-8-25(9-5-19)42-17-22-16-38(37-35-22)23-6-10-24(40-2)11-7-23/h4-16,18H,3,17H2,1-2H3,(H,34,36)/b33-15+
InChIKeyYMXARFXPYBATJD-ROPCREHHSA-N
XLogP6.69
TPSA125.89 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.55
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyphenyl)-N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 162668235
N-[(E)-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 162660327
3-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-6,8-dichlorochromen-2-one
CID 3387814
6-bromo-3-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 3123909
N-[(Z)-(4-butoxyphenyl)methylideneamino]-4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 110531775
4-(4-bromophenyl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 124529739
4-(2-methoxyphenyl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 8878425
6-bromo-3-[2-[(2E)-2-[[2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 139225890
N-[(4-bromophenyl)methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 75195114
N-[(Z)-(4-butoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 110533621
4-[(Z)-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 135788950
4-(4-methoxyphenyl)-N-[(Z)-(4-propoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110534560

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-ethoxy-3-[2-[(2E)-2-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 6-bromo-8-ethoxy-3-[2-[(2E)-2-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one (CID 162656639) is 6-bromo-8-ethoxy-3-[2-[(2E)-2-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 6-bromo-8-ethoxy-3-[2-[(2E)-2-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 6-bromo-8-ethoxy-3-[2-[(2E)-2-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is CCOc1cc(Br)cc2cc(-c3csc(N/N=C/c4ccc(OCc5cn(-c6ccc(OC)cc6)nn5)cc4)n3)c(=O)oc12.
What is the InChIKey of 6-bromo-8-ethoxy-3-[2-[(2E)-2-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is YMXARFXPYBATJD-ROPCREHHSA-N. The full InChI is InChI=1S/C31H25BrN6O5S/c1-3-41-28-14-21(32)12-20-13-26(30(39)43-29(20)28)27-18-44-31(34-27)36-33-15-19-4-8-25(9-5-19)42-17-22-16-38(37-35-22)23-6-10-24(40-2)11-7-23/h4-16,18H,3,17H2,1-2H3,(H,34,36)/b33-15+.
What are the key properties of 6-bromo-8-ethoxy-3-[2-[(2E)-2-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one?
6-bromo-8-ethoxy-3-[2-[(2E)-2-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 673.55 g/mol, XLogP of 6.69, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-ethoxy-3-[2-[(2E)-2-[[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 162656639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).