2-(5-chloro-2-pyridinyl)-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one

C19H14ClN5O2S — CID 3926695

IUPAC2-(5-chloro-2-pyridinyl)-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
SMILESCCc1nnc(N=Cc2c(O)n(-c3ccc(Cl)cn3)c(=O)c3ccccc23)s1
InChIInChI=1S/C19H14ClN5O2S/c1-2-16-23-24-19(28-16)22-10-14-12-5-3-4-6-13(12)17(26)25(18(14)27)15-8-7-11(20)9-21-15/h3-10,27H,2H2,1H3
InChIKeyBOMMTNNSNSGMQO-UHFFFAOYSA-N
MW411.87 g/mol
LogP3.91
Rot. Bonds4

About 2-(5-chloro-2-pyridinyl)-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one

2-(5-chloro-2-pyridinyl)-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one (PubChem CID 3926695) has the molecular formula C19H14ClN5O2S and a molecular weight of 411.87 g/mol. Its IUPAC name is 2-(5-chloro-2-pyridinyl)-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one.

Molecular Properties

Compound Name2-(5-chloro-2-pyridinyl)-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
PubChem CID3926695
Molecular FormulaC19H14ClN5O2S
Molecular Weight411.87 g/mol
Exact Mass411.06
IUPAC Name2-(5-chloro-2-pyridinyl)-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one
SMILESCCc1nnc(N=Cc2c(O)n(-c3ccc(Cl)cn3)c(=O)c3ccccc23)s1
InChIInChI=1S/C19H14ClN5O2S/c1-2-16-23-24-19(28-16)22-10-14-12-5-3-4-6-13(12)17(26)25(18(14)27)15-8-7-11(20)9-21-15/h3-10,27H,2H2,1H3
InChIKeyBOMMTNNSNSGMQO-UHFFFAOYSA-N
XLogP3.91
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-pyridinyl)-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one?
The IUPAC name of 2-(5-chloro-2-pyridinyl)-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one (CID 3926695) is 2-(5-chloro-2-pyridinyl)-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one.
What is the SMILES notation for 2-(5-chloro-2-pyridinyl)-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one?
The canonical SMILES for 2-(5-chloro-2-pyridinyl)-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one is CCc1nnc(N=Cc2c(O)n(-c3ccc(Cl)cn3)c(=O)c3ccccc23)s1.
What is the InChIKey of 2-(5-chloro-2-pyridinyl)-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one?
The InChIKey is BOMMTNNSNSGMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O2S/c1-2-16-23-24-19(28-16)22-10-14-12-5-3-4-6-13(12)17(26)25(18(14)27)15-8-7-11(20)9-21-15/h3-10,27H,2H2,1H3.
What are the key properties of 2-(5-chloro-2-pyridinyl)-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one?
2-(5-chloro-2-pyridinyl)-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one has a molecular weight of 411.87 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-pyridinyl)-4-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxyisoquinolin-1-one is sourced from PubChem (CID 3926695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).