7-bromo-4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one

C14H12BrN3O2S2 — CID 27987494

IUPAC7-bromo-4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
SMILESCCNc1nnc(SCc2cc(=O)oc3cc(Br)ccc23)s1
InChIInChI=1S/C14H12BrN3O2S2/c1-2-16-13-17-18-14(22-13)21-7-8-5-12(19)20-11-6-9(15)3-4-10(8)11/h3-6H,2,7H2,1H3,(H,16,17)
InChIKeyRPZCZUJOHXAZCF-UHFFFAOYSA-N
MW398.31 g/mol
LogP4.13
Rot. Bonds5

About 7-bromo-4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one

7-bromo-4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one (PubChem CID 27987494) has the molecular formula C14H12BrN3O2S2 and a molecular weight of 398.31 g/mol. Its IUPAC name is 7-bromo-4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-bromo-4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
PubChem CID27987494
Molecular FormulaC14H12BrN3O2S2
Molecular Weight398.31 g/mol
Exact Mass396.96
IUPAC Name7-bromo-4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
SMILESCCNc1nnc(SCc2cc(=O)oc3cc(Br)ccc23)s1
InChIInChI=1S/C14H12BrN3O2S2/c1-2-16-13-17-18-14(22-13)21-7-8-5-12(19)20-11-6-9(15)3-4-10(8)11/h3-6H,2,7H2,1H3,(H,16,17)
InChIKeyRPZCZUJOHXAZCF-UHFFFAOYSA-N
XLogP4.13
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 54.13
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

4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 27987431
4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one
CID 9327268
4-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 27068165
N-[4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16576021
7-ethyl-4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 4858605
6,7-dimethyl-4-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7863181
6-ethyl-7-hydroxy-4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7969610
7-bromo-4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]chromen-2-one
CID 78765403
N-[2-oxo-4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-7-yl]acetamide
CID 16570793
4-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-bromochromen-2-one
CID 102630516
4-[(3-aminopyrazin-2-yl)sulfanylmethyl]-7-bromochromen-2-one
CID 106678595
7-bromo-4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 42120768

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-bromo-4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one (CID 27987494) is 7-bromo-4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-bromo-4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-bromo-4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one is CCNc1nnc(SCc2cc(=O)oc3cc(Br)ccc23)s1.
What is the InChIKey of 7-bromo-4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one?
The InChIKey is RPZCZUJOHXAZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2S2/c1-2-16-13-17-18-14(22-13)21-7-8-5-12(19)20-11-6-9(15)3-4-10(8)11/h3-6H,2,7H2,1H3,(H,16,17).
What are the key properties of 7-bromo-4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one?
7-bromo-4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one has a molecular weight of 398.31 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 27987494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).