6-chloro-3-[5-(4-propoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one

C20H16ClN3O3S — CID 2911952

IUPAC6-chloro-3-[5-(4-propoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
SMILESCCCOc1ccc(Nc2nnc(-c3cc4cc(Cl)ccc4oc3=O)s2)cc1
InChIInChI=1S/C20H16ClN3O3S/c1-2-9-26-15-6-4-14(5-7-15)22-20-24-23-18(28-20)16-11-12-10-13(21)3-8-17(12)27-19(16)25/h3-8,10-11H,2,9H2,1H3,(H,22,24)
InChIKeyOUYMCSULSQWIGZ-UHFFFAOYSA-N
MW413.89 g/mol
LogP5.50
Rot. Bonds6

About 6-chloro-3-[5-(4-propoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one

6-chloro-3-[5-(4-propoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one (PubChem CID 2911952) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.89 g/mol. Its IUPAC name is 6-chloro-3-[5-(4-propoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-3-[5-(4-propoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
PubChem CID2911952
Molecular FormulaC20H16ClN3O3S
Molecular Weight413.89 g/mol
Exact Mass413.06
IUPAC Name6-chloro-3-[5-(4-propoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
SMILESCCCOc1ccc(Nc2nnc(-c3cc4cc(Cl)ccc4oc3=O)s2)cc1
InChIInChI=1S/C20H16ClN3O3S/c1-2-9-26-15-6-4-14(5-7-15)22-20-24-23-18(28-20)16-11-12-10-13(21)3-8-17(12)27-19(16)25/h3-8,10-11H,2,9H2,1H3,(H,22,24)
InChIKeyOUYMCSULSQWIGZ-UHFFFAOYSA-N
XLogP5.50
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.89
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-[2-(4-propoxyanilino)-1,3-thiazol-4-yl]chromen-2-one
CID 2911881
6-chloro-3-[5-(2,4-dichloroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 2312673
3-[5-(5-chloro-2-methoxyanilino)-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one
CID 3304590
3-[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 1121734
6-bromo-3-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 1119356
3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-6-methoxychromen-2-one
CID 1038778
3-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one
CID 3623409
3-[5-[2-chloro-5-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one
CID 3309785
3-[2-(4-ethoxyanilino)-1,3-thiazol-4-yl]chromen-2-one
CID 15263193
3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 23771057
6-chloro-3-[4-(5-chloro-2-methoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one
CID 2307482
3-[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 767294

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[5-(4-propoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one?
The IUPAC name of 6-chloro-3-[5-(4-propoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one (CID 2911952) is 6-chloro-3-[5-(4-propoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one.
What is the SMILES notation for 6-chloro-3-[5-(4-propoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one?
The canonical SMILES for 6-chloro-3-[5-(4-propoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one is CCCOc1ccc(Nc2nnc(-c3cc4cc(Cl)ccc4oc3=O)s2)cc1.
What is the InChIKey of 6-chloro-3-[5-(4-propoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one?
The InChIKey is OUYMCSULSQWIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S/c1-2-9-26-15-6-4-14(5-7-15)22-20-24-23-18(28-20)16-11-12-10-13(21)3-8-17(12)27-19(16)25/h3-8,10-11H,2,9H2,1H3,(H,22,24).
What are the key properties of 6-chloro-3-[5-(4-propoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one?
6-chloro-3-[5-(4-propoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one has a molecular weight of 413.89 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[5-(4-propoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one is sourced from PubChem (CID 2911952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).