7-hydroxy-8-methyl-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one

C17H17N3O3S2 — CID 47069779

IUPAC7-hydroxy-8-methyl-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one
SMILESCc1c(O)ccc2c(CSc3nnc(N4CCCC4)s3)cc(=O)oc12
InChIInChI=1S/C17H17N3O3S2/c1-10-13(21)5-4-12-11(8-14(22)23-15(10)12)9-24-17-19-18-16(25-17)20-6-2-3-7-20/h4-5,8,21H,2-3,6-7,9H2,1H3
InChIKeyQNIYHFFZTQUMRR-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.55
Rot. Bonds4

About 7-hydroxy-8-methyl-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one

7-hydroxy-8-methyl-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one (PubChem CID 47069779) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 7-hydroxy-8-methyl-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-8-methyl-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one
PubChem CID47069779
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC Name7-hydroxy-8-methyl-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one
SMILESCc1c(O)ccc2c(CSc3nnc(N4CCCC4)s3)cc(=O)oc12
InChIInChI=1S/C17H17N3O3S2/c1-10-13(21)5-4-12-11(8-14(22)23-15(10)12)9-24-17-19-18-16(25-17)20-6-2-3-7-20/h4-5,8,21H,2-3,6-7,9H2,1H3
InChIKeyQNIYHFFZTQUMRR-UHFFFAOYSA-N
XLogP3.55
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 30179762
4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 18226247
7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one
CID 52728159
4-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 18231126
4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 31415871
4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-hydroxy-8-methylchromen-2-one
CID 55424966
7-hydroxy-8-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7757090
7-hydroxy-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one
CID 78759375
4-[(2,5-difluorophenyl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 8870748
4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 40584492
7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7198646
7-hydroxy-8-methyl-4-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]chromen-2-one
CID 8605334

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-methyl-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-hydroxy-8-methyl-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one (CID 47069779) is 7-hydroxy-8-methyl-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-8-methyl-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-8-methyl-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one is Cc1c(O)ccc2c(CSc3nnc(N4CCCC4)s3)cc(=O)oc12.
What is the InChIKey of 7-hydroxy-8-methyl-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one?
The InChIKey is QNIYHFFZTQUMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-10-13(21)5-4-12-11(8-14(22)23-15(10)12)9-24-17-19-18-16(25-17)20-6-2-3-7-20/h4-5,8,21H,2-3,6-7,9H2,1H3.
What are the key properties of 7-hydroxy-8-methyl-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one?
7-hydroxy-8-methyl-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one has a molecular weight of 375.48 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-methyl-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 47069779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).