N-[[4-(2,4-dichlorophenoxy)-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3-thiazol-2-amine

C18H14Cl2N2O2S2 — CID 144937206

IUPACN-[[4-(2,4-dichlorophenoxy)-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3-thiazol-2-amine
SMILESClc1ccc(OC2CCOc3cc(SNc4nccs4)ccc32)c(Cl)c1
InChIInChI=1S/C18H14Cl2N2O2S2/c19-11-1-4-16(14(20)9-11)24-15-5-7-23-17-10-12(2-3-13(15)17)26-22-18-21-6-8-25-18/h1-4,6,8-10,15H,5,7H2,(H,21,22)
InChIKeyHQEDWRMIJOXCEM-UHFFFAOYSA-N
MW425.36 g/mol
LogP6.47
Rot. Bonds5

About N-[[4-(2,4-dichlorophenoxy)-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3-thiazol-2-amine

N-[[4-(2,4-dichlorophenoxy)-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3-thiazol-2-amine (PubChem CID 144937206) has the molecular formula C18H14Cl2N2O2S2 and a molecular weight of 425.36 g/mol. Its IUPAC name is N-[[4-(2,4-dichlorophenoxy)-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[4-(2,4-dichlorophenoxy)-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3-thiazol-2-amine
PubChem CID144937206
Molecular FormulaC18H14Cl2N2O2S2
Molecular Weight425.36 g/mol
Exact Mass423.99
IUPAC NameN-[[4-(2,4-dichlorophenoxy)-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3-thiazol-2-amine
SMILESClc1ccc(OC2CCOc3cc(SNc4nccs4)ccc32)c(Cl)c1
InChIInChI=1S/C18H14Cl2N2O2S2/c19-11-1-4-16(14(20)9-11)24-15-5-7-23-17-10-12(2-3-13(15)17)26-22-18-21-6-8-25-18/h1-4,6,8-10,15H,5,7H2,(H,21,22)
InChIKeyHQEDWRMIJOXCEM-UHFFFAOYSA-N
XLogP6.47
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.36
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,4-dichlorophenoxy)-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[[4-(2,4-dichlorophenoxy)-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3-thiazol-2-amine (CID 144937206) is N-[[4-(2,4-dichlorophenoxy)-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[4-(2,4-dichlorophenoxy)-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[[4-(2,4-dichlorophenoxy)-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3-thiazol-2-amine is Clc1ccc(OC2CCOc3cc(SNc4nccs4)ccc32)c(Cl)c1.
What is the InChIKey of N-[[4-(2,4-dichlorophenoxy)-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3-thiazol-2-amine?
The InChIKey is HQEDWRMIJOXCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O2S2/c19-11-1-4-16(14(20)9-11)24-15-5-7-23-17-10-12(2-3-13(15)17)26-22-18-21-6-8-25-18/h1-4,6,8-10,15H,5,7H2,(H,21,22).
What are the key properties of N-[[4-(2,4-dichlorophenoxy)-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3-thiazol-2-amine?
N-[[4-(2,4-dichlorophenoxy)-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3-thiazol-2-amine has a molecular weight of 425.36 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,4-dichlorophenoxy)-3,4-dihydro-2H-chromen-7-yl]sulfanyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 144937206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).