3-[5-(2,5-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-8-methoxychromen-2-one

C20H17N3O5S — CID 1346870

IUPAC3-[5-(2,5-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-8-methoxychromen-2-one
SMILESCOc1ccc(OC)c(Nc2nnc(-c3cc4cccc(OC)c4oc3=O)s2)c1
InChIInChI=1S/C20H17N3O5S/c1-25-12-7-8-15(26-2)14(10-12)21-20-23-22-18(29-20)13-9-11-5-4-6-16(27-3)17(11)28-19(13)24/h4-10H,1-3H3,(H,21,23)
InChIKeyWWMNQUUPESIFRG-UHFFFAOYSA-N
MW411.44 g/mol
LogP4.08
Rot. Bonds6

About 3-[5-(2,5-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-8-methoxychromen-2-one

3-[5-(2,5-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-8-methoxychromen-2-one (PubChem CID 1346870) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is 3-[5-(2,5-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-[5-(2,5-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-8-methoxychromen-2-one
PubChem CID1346870
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name3-[5-(2,5-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-8-methoxychromen-2-one
SMILESCOc1ccc(OC)c(Nc2nnc(-c3cc4cccc(OC)c4oc3=O)s2)c1
InChIInChI=1S/C20H17N3O5S/c1-25-12-7-8-15(26-2)14(10-12)21-20-23-22-18(29-20)13-9-11-5-4-6-16(27-3)17(11)28-19(13)24/h4-10H,1-3H3,(H,21,23)
InChIKeyWWMNQUUPESIFRG-UHFFFAOYSA-N
XLogP4.08
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 23771057
3-[5-(5-chloro-2-methoxyanilino)-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one
CID 3304590
3-[5-(3,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-7-methoxychromen-2-one
CID 3623409
3-[5-(2,4-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-5-(hydroxymethyl)-8-methylpyrano[2,3-c]pyridin-2-one
CID 11327772
8-methoxy-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)chromen-2-one
CID 3239008
8-methoxy-3-[2-(3-methylanilino)-1,3-thiazol-4-yl]chromen-2-one
CID 1108270
8-methoxy-3-phenylchromen-2-one
CID 2195449
3-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one
CID 21239652
3-[5-[2-chloro-5-(trifluoromethyl)anilino]-1,3,4-thiadiazol-2-yl]-6-methoxychromen-2-one
CID 3309785
3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one
CID 1128729
3-[2-(4-hydroxyanilino)-1,3-thiazol-4-yl]-8-methoxychromen-2-one
CID 1159991
3-[2-(3-chloroanilino)-5-ethyl-1,3-thiazol-4-yl]-8-methoxychromen-2-one
CID 4523553

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,5-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-8-methoxychromen-2-one?
The IUPAC name of 3-[5-(2,5-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-8-methoxychromen-2-one (CID 1346870) is 3-[5-(2,5-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-8-methoxychromen-2-one.
What is the SMILES notation for 3-[5-(2,5-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-8-methoxychromen-2-one?
The canonical SMILES for 3-[5-(2,5-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-8-methoxychromen-2-one is COc1ccc(OC)c(Nc2nnc(-c3cc4cccc(OC)c4oc3=O)s2)c1.
What is the InChIKey of 3-[5-(2,5-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-8-methoxychromen-2-one?
The InChIKey is WWMNQUUPESIFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-25-12-7-8-15(26-2)14(10-12)21-20-23-22-18(29-20)13-9-11-5-4-6-16(27-3)17(11)28-19(13)24/h4-10H,1-3H3,(H,21,23).
What are the key properties of 3-[5-(2,5-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-8-methoxychromen-2-one?
3-[5-(2,5-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-8-methoxychromen-2-one has a molecular weight of 411.44 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,5-dimethoxyanilino)-1,3,4-thiadiazol-2-yl]-8-methoxychromen-2-one is sourced from PubChem (CID 1346870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).