4-[(2-amino-1,3-thiazol-5-yl)sulfanylmethyl]-7-hydroxychromen-2-one

C13H10N2O3S2 — CID 43249764

IUPAC4-[(2-amino-1,3-thiazol-5-yl)sulfanylmethyl]-7-hydroxychromen-2-one
SMILESNc1ncc(SCc2cc(=O)oc3cc(O)ccc23)s1
InChIInChI=1S/C13H10N2O3S2/c14-13-15-5-12(20-13)19-6-7-3-11(17)18-10-4-8(16)1-2-9(7)10/h1-5,16H,6H2,(H2,14,15)
InChIKeyNVVQIRFUISRTII-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.83
Rot. Bonds3

About 4-[(2-amino-1,3-thiazol-5-yl)sulfanylmethyl]-7-hydroxychromen-2-one

4-[(2-amino-1,3-thiazol-5-yl)sulfanylmethyl]-7-hydroxychromen-2-one (PubChem CID 43249764) has the molecular formula C13H10N2O3S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 4-[(2-amino-1,3-thiazol-5-yl)sulfanylmethyl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-[(2-amino-1,3-thiazol-5-yl)sulfanylmethyl]-7-hydroxychromen-2-one
PubChem CID43249764
Molecular FormulaC13H10N2O3S2
Molecular Weight306.37 g/mol
Exact Mass306.01
IUPAC Name4-[(2-amino-1,3-thiazol-5-yl)sulfanylmethyl]-7-hydroxychromen-2-one
SMILESNc1ncc(SCc2cc(=O)oc3cc(O)ccc23)s1
InChIInChI=1S/C13H10N2O3S2/c14-13-15-5-12(20-13)19-6-7-3-11(17)18-10-4-8(16)1-2-9(7)10/h1-5,16H,6H2,(H2,14,15)
InChIKeyNVVQIRFUISRTII-UHFFFAOYSA-N
XLogP2.83
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-chlorophenyl)sulfanylmethyl]-7-hydroxychromen-2-one
CID 138993163
7-hydroxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 7866692
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897
4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one
CID 9327268
7-hydroxy-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)chromen-2-one
CID 7877079
4-amino-7-hydroxychromen-2-one
CID 5403605
7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one
CID 9407736
4-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-hydroxychromen-2-one
CID 46793844
7-hydroxy-4-(3-oxobutylsulfanylmethyl)chromen-2-one
CID 101379985
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-methoxychromen-2-one
CID 8633172
2-amino-4-[(7-hydroxy-2-oxochromen-4-yl)methylsulfanyl]butanoic acid
CID 60920978
4-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxychromen-2-one
CID 7876388

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-1,3-thiazol-5-yl)sulfanylmethyl]-7-hydroxychromen-2-one?
The IUPAC name of 4-[(2-amino-1,3-thiazol-5-yl)sulfanylmethyl]-7-hydroxychromen-2-one (CID 43249764) is 4-[(2-amino-1,3-thiazol-5-yl)sulfanylmethyl]-7-hydroxychromen-2-one.
What is the SMILES notation for 4-[(2-amino-1,3-thiazol-5-yl)sulfanylmethyl]-7-hydroxychromen-2-one?
The canonical SMILES for 4-[(2-amino-1,3-thiazol-5-yl)sulfanylmethyl]-7-hydroxychromen-2-one is Nc1ncc(SCc2cc(=O)oc3cc(O)ccc23)s1.
What is the InChIKey of 4-[(2-amino-1,3-thiazol-5-yl)sulfanylmethyl]-7-hydroxychromen-2-one?
The InChIKey is NVVQIRFUISRTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S2/c14-13-15-5-12(20-13)19-6-7-3-11(17)18-10-4-8(16)1-2-9(7)10/h1-5,16H,6H2,(H2,14,15).
What are the key properties of 4-[(2-amino-1,3-thiazol-5-yl)sulfanylmethyl]-7-hydroxychromen-2-one?
4-[(2-amino-1,3-thiazol-5-yl)sulfanylmethyl]-7-hydroxychromen-2-one has a molecular weight of 306.37 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-1,3-thiazol-5-yl)sulfanylmethyl]-7-hydroxychromen-2-one is sourced from PubChem (CID 43249764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).