6-bromo-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one

C19H11BrN4O4S — CID 6245440

IUPAC6-bromo-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1-c1cnc(N/N=C\c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C19H11BrN4O4S/c20-13-3-6-16-12(7-13)8-15(18(25)28-16)17-10-21-19(29-17)23-22-9-11-1-4-14(5-2-11)24(26)27/h1-10H,(H,21,23)/b22-9-
InChIKeyHWXGWCVYSXYVCL-AFPJDJCSSA-N
MW471.29 g/mol
LogP5.03
Rot. Bonds5

About 6-bromo-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one

6-bromo-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one (PubChem CID 6245440) has the molecular formula C19H11BrN4O4S and a molecular weight of 471.29 g/mol. Its IUPAC name is 6-bromo-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one
PubChem CID6245440
Molecular FormulaC19H11BrN4O4S
Molecular Weight471.29 g/mol
Exact Mass469.97
IUPAC Name6-bromo-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1-c1cnc(N/N=C\c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C19H11BrN4O4S/c20-13-3-6-16-12(7-13)8-15(18(25)28-16)17-10-21-19(29-17)23-22-9-11-1-4-14(5-2-11)24(26)27/h1-10H,(H,21,23)/b22-9-
InChIKeyHWXGWCVYSXYVCL-AFPJDJCSSA-N
XLogP5.03
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.29
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-6-chlorochromen-2-one
CID 6074308
2-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one
CID 6041554
2-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one
CID 4318898
3-[2-(2-benzylidenehydrazinyl)-1,3-thiazol-5-yl]chromen-2-one
CID 3866464
6-bromo-3-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 3123909
6-bromo-3-(4-nitrophenoxy)chromen-2-one
CID 10642367
6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide
CID 21240129
N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline
CID 632518
3-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-6,8-dichlorochromen-2-one
CID 3387814
2-N-[[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628078
5-bromo-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 19225383
4,6-dimethyl-N-[(4-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 1420807

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one?
The IUPAC name of 6-bromo-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one (CID 6245440) is 6-bromo-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one.
What is the SMILES notation for 6-bromo-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one?
The canonical SMILES for 6-bromo-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one is O=c1oc2ccc(Br)cc2cc1-c1cnc(N/N=C\c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 6-bromo-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one?
The InChIKey is HWXGWCVYSXYVCL-AFPJDJCSSA-N. The full InChI is InChI=1S/C19H11BrN4O4S/c20-13-3-6-16-12(7-13)8-15(18(25)28-16)17-10-21-19(29-17)23-22-9-11-1-4-14(5-2-11)24(26)27/h1-10H,(H,21,23)/b22-9-.
What are the key properties of 6-bromo-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one?
6-bromo-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one has a molecular weight of 471.29 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]chromen-2-one is sourced from PubChem (CID 6245440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).