1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methoxyindole-2,3-dione

C13H9ClN2O3S — CID 79765636

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methoxyindole-2,3-dione
SMILESCOc1ccc2c(c1)C(=O)C(=O)N2Cc1cnc(Cl)s1
InChIInChI=1S/C13H9ClN2O3S/c1-19-7-2-3-10-9(4-7)11(17)12(18)16(10)6-8-5-15-13(14)20-8/h2-5H,6H2,1H3
InChIKeyNAVSLZNZRVHSCI-UHFFFAOYSA-N
MW308.75 g/mol
LogP2.53
Rot. Bonds3

About 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methoxyindole-2,3-dione

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methoxyindole-2,3-dione (PubChem CID 79765636) has the molecular formula C13H9ClN2O3S and a molecular weight of 308.75 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methoxyindole-2,3-dione.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methoxyindole-2,3-dione
PubChem CID79765636
Molecular FormulaC13H9ClN2O3S
Molecular Weight308.75 g/mol
Exact Mass308.00
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methoxyindole-2,3-dione
SMILESCOc1ccc2c(c1)C(=O)C(=O)N2Cc1cnc(Cl)s1
InChIInChI=1S/C13H9ClN2O3S/c1-19-7-2-3-10-9(4-7)11(17)12(18)16(10)6-8-5-15-13(14)20-8/h2-5H,6H2,1H3
InChIKeyNAVSLZNZRVHSCI-UHFFFAOYSA-N
XLogP2.53
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.75
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methoxyindole-2,3-dione?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methoxyindole-2,3-dione (CID 79765636) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methoxyindole-2,3-dione.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methoxyindole-2,3-dione?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methoxyindole-2,3-dione is COc1ccc2c(c1)C(=O)C(=O)N2Cc1cnc(Cl)s1.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methoxyindole-2,3-dione?
The InChIKey is NAVSLZNZRVHSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O3S/c1-19-7-2-3-10-9(4-7)11(17)12(18)16(10)6-8-5-15-13(14)20-8/h2-5H,6H2,1H3.
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methoxyindole-2,3-dione?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methoxyindole-2,3-dione has a molecular weight of 308.75 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methoxyindole-2,3-dione is sourced from PubChem (CID 79765636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).