6,8-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxochromene-2-carboxamide

C16H13Cl2N3O3S — CID 4971501

IUPAC6,8-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxochromene-2-carboxamide
SMILESCC(C)Cc1nnc(NC(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)s1
InChIInChI=1S/C16H13Cl2N3O3S/c1-7(2)3-13-20-21-16(25-13)19-15(23)12-6-11(22)9-4-8(17)5-10(18)14(9)24-12/h4-7H,3H2,1-2H3,(H,19,21,23)
InChIKeyHLZPZBCPGQPGAR-UHFFFAOYSA-N
MW398.27 g/mol
LogP4.40
Rot. Bonds4

About 6,8-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxochromene-2-carboxamide

6,8-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxochromene-2-carboxamide (PubChem CID 4971501) has the molecular formula C16H13Cl2N3O3S and a molecular weight of 398.27 g/mol. Its IUPAC name is 6,8-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound Name6,8-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxochromene-2-carboxamide
PubChem CID4971501
Molecular FormulaC16H13Cl2N3O3S
Molecular Weight398.27 g/mol
Exact Mass397.01
IUPAC Name6,8-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxochromene-2-carboxamide
SMILESCC(C)Cc1nnc(NC(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)s1
InChIInChI=1S/C16H13Cl2N3O3S/c1-7(2)3-13-20-21-16(25-13)19-15(23)12-6-11(22)9-4-8(17)5-10(18)14(9)24-12/h4-7H,3H2,1-2H3,(H,19,21,23)
InChIKeyHLZPZBCPGQPGAR-UHFFFAOYSA-N
XLogP4.40
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxochromene-2-carboxamide?
The IUPAC name of 6,8-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxochromene-2-carboxamide (CID 4971501) is 6,8-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for 6,8-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxochromene-2-carboxamide?
The canonical SMILES for 6,8-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxochromene-2-carboxamide is CC(C)Cc1nnc(NC(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)s1.
What is the InChIKey of 6,8-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxochromene-2-carboxamide?
The InChIKey is HLZPZBCPGQPGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O3S/c1-7(2)3-13-20-21-16(25-13)19-15(23)12-6-11(22)9-4-8(17)5-10(18)14(9)24-12/h4-7H,3H2,1-2H3,(H,19,21,23).
What are the key properties of 6,8-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxochromene-2-carboxamide?
6,8-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxochromene-2-carboxamide has a molecular weight of 398.27 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 4971501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).