8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole

C32H29Cl3N4O3S2 — CID 160603966

IUPAC8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole
SMILESCOc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1Cl.COc1ccc2c(Cl)cc(-c3nc(C(C)C)cs3)nc2c1Cl
InChIInChI=1S/C16H14Cl2N2OS.C16H15ClN2O2S/c1-8(2)12-7-22-16(20-12)11-6-10(17)9-4-5-13(21-3)14(18)15(9)19-11;1-8(2)11-7-22-16(19-11)10-6-12(20)9-4-5-13(21-3)14(17)15(9)18-10/h4-8H,1-3H3;4-8H,1-3H3,(H,18,20)
InChIKeyREQFZPXJQPFWGC-UHFFFAOYSA-N
MW688.10 g/mol
LogP10.23
Rot. Bonds6

About 8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole

8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole (PubChem CID 160603966) has the molecular formula C32H29Cl3N4O3S2 and a molecular weight of 688.10 g/mol. Its IUPAC name is 8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole
PubChem CID160603966
Molecular FormulaC32H29Cl3N4O3S2
Molecular Weight688.10 g/mol
Exact Mass686.07
IUPAC Name8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole
SMILESCOc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1Cl.COc1ccc2c(Cl)cc(-c3nc(C(C)C)cs3)nc2c1Cl
InChIInChI=1S/C16H14Cl2N2OS.C16H15ClN2O2S/c1-8(2)12-7-22-16(20-12)11-6-10(17)9-4-5-13(21-3)14(18)15(9)19-11;1-8(2)11-7-22-16(19-11)10-6-12(20)9-4-5-13(21-3)14(17)15(9)18-10/h4-8H,1-3H3;4-8H,1-3H3,(H,18,20)
InChIKeyREQFZPXJQPFWGC-UHFFFAOYSA-N
XLogP10.23
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.10
LogP ≤ 510.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole?
The IUPAC name of 8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole (CID 160603966) is 8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole?
The canonical SMILES for 8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole is COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1Cl.COc1ccc2c(Cl)cc(-c3nc(C(C)C)cs3)nc2c1Cl.
What is the InChIKey of 8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole?
The InChIKey is REQFZPXJQPFWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2OS.C16H15ClN2O2S/c1-8(2)12-7-22-16(20-12)11-6-10(17)9-4-5-13(21-3)14(18)15(9)19-11;1-8(2)11-7-22-16(19-11)10-6-12(20)9-4-5-13(21-3)14(17)15(9)18-10/h4-8H,1-3H3;4-8H,1-3H3,(H,18,20).
What are the key properties of 8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole?
8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole has a molecular weight of 688.10 g/mol, XLogP of 10.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-(4,8-dichloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 160603966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).