7-hydroxy-4-methyl-3-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-oxochromene-8-carbaldehyde

C20H18N2O6S — CID 159263884

IUPAC7-hydroxy-4-methyl-3-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-oxochromene-8-carbaldehyde
SMILESCc1nc(-c2c(C)c3ccc(O)c(C=O)c3oc2=O)sc1C(=O)N1CCOCC1
InChIInChI=1S/C20H18N2O6S/c1-10-12-3-4-14(24)13(9-23)16(12)28-20(26)15(10)18-21-11(2)17(29-18)19(25)22-5-7-27-8-6-22/h3-4,9,24H,5-8H2,1-2H3
InChIKeyKWVVENLYZSAFNN-UHFFFAOYSA-N
MW414.44 g/mol
LogP2.52
Rot. Bonds3

About 7-hydroxy-4-methyl-3-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-oxochromene-8-carbaldehyde

7-hydroxy-4-methyl-3-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-oxochromene-8-carbaldehyde (PubChem CID 159263884) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is 7-hydroxy-4-methyl-3-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-oxochromene-8-carbaldehyde.

Molecular Properties

Compound Name7-hydroxy-4-methyl-3-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-oxochromene-8-carbaldehyde
PubChem CID159263884
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name7-hydroxy-4-methyl-3-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-oxochromene-8-carbaldehyde
SMILESCc1nc(-c2c(C)c3ccc(O)c(C=O)c3oc2=O)sc1C(=O)N1CCOCC1
InChIInChI=1S/C20H18N2O6S/c1-10-12-3-4-14(24)13(9-23)16(12)28-20(26)15(10)18-21-11(2)17(29-18)19(25)22-5-7-27-8-6-22/h3-4,9,24H,5-8H2,1-2H3
InChIKeyKWVVENLYZSAFNN-UHFFFAOYSA-N
XLogP2.52
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde
CID 24799272
[2-(6-chloro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
CID 59457497
[2-[4-(3-chloropropoxy)phenyl]-4-methyl-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
CID 59457474
(4-methyl-2-pyrrol-1-yl-1,3-thiazol-5-yl)-morpholin-4-ylmethanone
CID 20889810
[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 38491382
2-hydroxy-6-[4-(morpholine-4-carbonyl)phenyl]naphthalene-1-carbaldehyde
CID 59599773
3-[5-(4-ethylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-7-hydroxychromen-2-one
CID 174955050
N-(3-chloro-2-methylphenyl)-1-methyl-5-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 53138787
3-bromo-7-hydroxy-4-methylchromen-2-one;bis(7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]chromen-2-one);7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxochromene-8-carbaldehyde;(4-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;propan-1-ol;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane;dihydrochloride
CID 160602969
[2-(1-benzylbenzimidazol-2-yl)-4-methyl-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
CID 51032954
5-hydroxy-2-(1,4-oxazepane-4-carbonyl)-1-benzofuran-4-carbaldehyde
CID 155441694
[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 55507288

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-methyl-3-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-oxochromene-8-carbaldehyde?
The IUPAC name of 7-hydroxy-4-methyl-3-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-oxochromene-8-carbaldehyde (CID 159263884) is 7-hydroxy-4-methyl-3-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-oxochromene-8-carbaldehyde.
What is the SMILES notation for 7-hydroxy-4-methyl-3-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-oxochromene-8-carbaldehyde?
The canonical SMILES for 7-hydroxy-4-methyl-3-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-oxochromene-8-carbaldehyde is Cc1nc(-c2c(C)c3ccc(O)c(C=O)c3oc2=O)sc1C(=O)N1CCOCC1.
What is the InChIKey of 7-hydroxy-4-methyl-3-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-oxochromene-8-carbaldehyde?
The InChIKey is KWVVENLYZSAFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-10-12-3-4-14(24)13(9-23)16(12)28-20(26)15(10)18-21-11(2)17(29-18)19(25)22-5-7-27-8-6-22/h3-4,9,24H,5-8H2,1-2H3.
What are the key properties of 7-hydroxy-4-methyl-3-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-oxochromene-8-carbaldehyde?
7-hydroxy-4-methyl-3-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-oxochromene-8-carbaldehyde has a molecular weight of 414.44 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-methyl-3-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-2-oxochromene-8-carbaldehyde is sourced from PubChem (CID 159263884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).