3-(1,3-benzothiazol-2-ylsulfanylmethyl)-8-methoxychromen-2-one

C18H13NO3S2 — CID 25232374

IUPAC3-(1,3-benzothiazol-2-ylsulfanylmethyl)-8-methoxychromen-2-one
SMILESCOc1cccc2cc(CSc3nc4ccccc4s3)c(=O)oc12
InChIInChI=1S/C18H13NO3S2/c1-21-14-7-4-5-11-9-12(17(20)22-16(11)14)10-23-18-19-13-6-2-3-8-15(13)24-18/h2-9H,10H2,1H3
InChIKeyMHKDWAFIBBTBNF-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.70
Rot. Bonds4

About 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-8-methoxychromen-2-one

3-(1,3-benzothiazol-2-ylsulfanylmethyl)-8-methoxychromen-2-one (PubChem CID 25232374) has the molecular formula C18H13NO3S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanylmethyl)-8-methoxychromen-2-one
PubChem CID25232374
Molecular FormulaC18H13NO3S2
Molecular Weight355.44 g/mol
Exact Mass355.03
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanylmethyl)-8-methoxychromen-2-one
SMILESCOc1cccc2cc(CSc3nc4ccccc4s3)c(=O)oc12
InChIInChI=1S/C18H13NO3S2/c1-21-14-7-4-5-11-9-12(17(20)22-16(11)14)10-23-18-19-13-6-2-3-8-15(13)24-18/h2-9H,10H2,1H3
InChIKeyMHKDWAFIBBTBNF-UHFFFAOYSA-N
XLogP4.70
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-8-methoxychromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate
CID 46184555
3-(hydroxymethyl)-8-methoxychromen-2-one
CID 21128834
2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 9405825
2-[(E)-2-(7-methoxy-1-benzofuran-2-yl)ethenyl]-1,3-benzothiazole
CID 6224077
3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one
CID 934492
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 7756785
2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazole
CID 2146408
3-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-4-methoxy-5,5-dimethylfuran-2-one
CID 139083837
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methoxybenzonitrile
CID 65341795
3-[[4-(bromomethyl)triazol-1-yl]methyl]-8-methoxychromen-2-one
CID 102054426
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[1-(7-methoxy-1-benzofuran-2-yl)ethyl]acetamide
CID 55587219
8-methoxy-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)chromen-2-one
CID 3239008

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-8-methoxychromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-8-methoxychromen-2-one (CID 25232374) is 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-8-methoxychromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-8-methoxychromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-8-methoxychromen-2-one is COc1cccc2cc(CSc3nc4ccccc4s3)c(=O)oc12.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-8-methoxychromen-2-one?
The InChIKey is MHKDWAFIBBTBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3S2/c1-21-14-7-4-5-11-9-12(17(20)22-16(11)14)10-23-18-19-13-6-2-3-8-15(13)24-18/h2-9H,10H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-8-methoxychromen-2-one?
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-8-methoxychromen-2-one has a molecular weight of 355.44 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-8-methoxychromen-2-one is sourced from PubChem (CID 25232374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).