7-chloro-4-[[[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one

C22H12Br2ClN3O3S — CID 23643571

IUPAC7-chloro-4-[[[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one
SMILESO=c1cc(CNc2nc(-c3cc4cc(Br)cc(Br)c4oc3=O)cs2)c2ccc(Cl)cc2[nH]1
InChIInChI=1S/C22H12Br2ClN3O3S/c23-12-3-10-4-15(21(30)31-20(10)16(24)6-12)18-9-32-22(28-18)26-8-11-5-19(29)27-17-7-13(25)1-2-14(11)17/h1-7,9H,8H2,(H,26,28)(H,27,29)
InChIKeyMJRVICKXUISVAA-UHFFFAOYSA-N
MW593.68 g/mol
LogP6.55
Rot. Bonds4

About 7-chloro-4-[[[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one

7-chloro-4-[[[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one (PubChem CID 23643571) has the molecular formula C22H12Br2ClN3O3S and a molecular weight of 593.68 g/mol. Its IUPAC name is 7-chloro-4-[[[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name7-chloro-4-[[[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one
PubChem CID23643571
Molecular FormulaC22H12Br2ClN3O3S
Molecular Weight593.68 g/mol
Exact Mass590.87
IUPAC Name7-chloro-4-[[[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one
SMILESO=c1cc(CNc2nc(-c3cc4cc(Br)cc(Br)c4oc3=O)cs2)c2ccc(Cl)cc2[nH]1
InChIInChI=1S/C22H12Br2ClN3O3S/c23-12-3-10-4-15(21(30)31-20(10)16(24)6-12)18-9-32-22(28-18)26-8-11-5-19(29)27-17-7-13(25)1-2-14(11)17/h1-7,9H,8H2,(H,26,28)(H,27,29)
InChIKeyMJRVICKXUISVAA-UHFFFAOYSA-N
XLogP6.55
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[[[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one?
The IUPAC name of 7-chloro-4-[[[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one (CID 23643571) is 7-chloro-4-[[[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 7-chloro-4-[[[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 7-chloro-4-[[[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one is O=c1cc(CNc2nc(-c3cc4cc(Br)cc(Br)c4oc3=O)cs2)c2ccc(Cl)cc2[nH]1.
What is the InChIKey of 7-chloro-4-[[[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one?
The InChIKey is MJRVICKXUISVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Br2ClN3O3S/c23-12-3-10-4-15(21(30)31-20(10)16(24)6-12)18-9-32-22(28-18)26-8-11-5-19(29)27-17-7-13(25)1-2-14(11)17/h1-7,9H,8H2,(H,26,28)(H,27,29).
What are the key properties of 7-chloro-4-[[[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one?
7-chloro-4-[[[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one has a molecular weight of 593.68 g/mol, XLogP of 6.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[[[4-(6,8-dibromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 23643571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).