5-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazole-2-carboxamide

C12H9ClFN3OS2 — CID 80625358

IUPAC5-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NC1CCSc2ccc(F)cc21)c1nnc(Cl)s1
InChIInChI=1S/C12H9ClFN3OS2/c13-12-17-16-11(20-12)10(18)15-8-3-4-19-9-2-1-6(14)5-7(8)9/h1-2,5,8H,3-4H2,(H,15,18)
InChIKeyABOLEWGTGJOTLQ-UHFFFAOYSA-N
MW329.81 g/mol
LogP3.30
Rot. Bonds2

About 5-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80625358) has the molecular formula C12H9ClFN3OS2 and a molecular weight of 329.81 g/mol. Its IUPAC name is 5-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID80625358
Molecular FormulaC12H9ClFN3OS2
Molecular Weight329.81 g/mol
Exact Mass328.99
IUPAC Name5-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NC1CCSc2ccc(F)cc21)c1nnc(Cl)s1
InChIInChI=1S/C12H9ClFN3OS2/c13-12-17-16-11(20-12)10(18)15-8-3-4-19-9-2-1-6(14)5-7(8)9/h1-2,5,8H,3-4H2,(H,15,18)
InChIKeyABOLEWGTGJOTLQ-UHFFFAOYSA-N
XLogP3.30
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazole-2-carboxamide (CID 80625358) is 5-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazole-2-carboxamide is O=C(NC1CCSc2ccc(F)cc21)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is ABOLEWGTGJOTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3OS2/c13-12-17-16-11(20-12)10(18)15-8-3-4-19-9-2-1-6(14)5-7(8)9/h1-2,5,8H,3-4H2,(H,15,18).
What are the key properties of 5-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 329.81 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80625358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).