3-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one

C18H9Cl2NO2S2 — CID 134065400

IUPAC3-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one
SMILESO=c1oc2ccccc2cc1Sc1nc(-c2ccc(Cl)cc2Cl)cs1
InChIInChI=1S/C18H9Cl2NO2S2/c19-11-5-6-12(13(20)8-11)14-9-24-18(21-14)25-16-7-10-3-1-2-4-15(10)23-17(16)22/h1-9H
InChIKeyVCBVQECBSFCRKG-UHFFFAOYSA-N
MW406.32 g/mol
LogP6.37
Rot. Bonds3

About 3-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one

3-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one (PubChem CID 134065400) has the molecular formula C18H9Cl2NO2S2 and a molecular weight of 406.32 g/mol. Its IUPAC name is 3-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one.

Molecular Properties

Compound Name3-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one
PubChem CID134065400
Molecular FormulaC18H9Cl2NO2S2
Molecular Weight406.32 g/mol
Exact Mass404.95
IUPAC Name3-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one
SMILESO=c1oc2ccccc2cc1Sc1nc(-c2ccc(Cl)cc2Cl)cs1
InChIInChI=1S/C18H9Cl2NO2S2/c19-11-5-6-12(13(20)8-11)14-9-24-18(21-14)25-16-7-10-3-1-2-4-15(10)23-17(16)22/h1-9H
InChIKeyVCBVQECBSFCRKG-UHFFFAOYSA-N
XLogP6.37
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.32
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dichlorophenyl)-1,3-thiazol-2-amine
CID 704237
4-(1-benzofuran-2-yl)-2-(4-bromo-2-chlorophenyl)-1,3-thiazole
CID 146460725
3-(2-aminoethylsulfanyl)chromen-2-one
CID 134066932
3-[2-(methylideneamino)-1,3-thiazol-4-yl]chromen-2-one
CID 71419333
3-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]chromen-2-one
CID 3074608
1-(3-chlorophenyl)-3-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]urea
CID 5146841
3-(2,5-dichloroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1358410
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 19727839
3-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-thiazol-4-yl]chromen-2-one
CID 16644544
2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetamide
CID 705931
3-[2-(benzylamino)-1,3-thiazol-4-yl]chromen-2-one
CID 3612453
N-(2-bromophenyl)-2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 3991551

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one?
The IUPAC name of 3-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one (CID 134065400) is 3-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one.
What is the SMILES notation for 3-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one?
The canonical SMILES for 3-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one is O=c1oc2ccccc2cc1Sc1nc(-c2ccc(Cl)cc2Cl)cs1.
What is the InChIKey of 3-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one?
The InChIKey is VCBVQECBSFCRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2NO2S2/c19-11-5-6-12(13(20)8-11)14-9-24-18(21-14)25-16-7-10-3-1-2-4-15(10)23-17(16)22/h1-9H.
What are the key properties of 3-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one?
3-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one has a molecular weight of 406.32 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]sulfanyl]chromen-2-one is sourced from PubChem (CID 134065400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).