methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]furan-2-carboxylate

C14H10ClNO3S2 — CID 2542670

IUPACmethyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc3cc(Cl)ccc3s2)o1
InChIInChI=1S/C14H10ClNO3S2/c1-18-13(17)11-4-3-9(19-11)7-20-14-16-10-6-8(15)2-5-12(10)21-14/h2-6H,7H2,1H3
InChIKeyVYYBGLNCXKXGQF-UHFFFAOYSA-N
MW339.83 g/mol
LogP4.62
Rot. Bonds4

About methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 2542670) has the molecular formula C14H10ClNO3S2 and a molecular weight of 339.83 g/mol. Its IUPAC name is methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID2542670
Molecular FormulaC14H10ClNO3S2
Molecular Weight339.83 g/mol
Exact Mass338.98
IUPAC Namemethyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc3cc(Cl)ccc3s2)o1
InChIInChI=1S/C14H10ClNO3S2/c1-18-13(17)11-4-3-9(19-11)7-20-14-16-10-6-8(15)2-5-12(10)21-14/h2-6H,7H2,1H3
InChIKeyVYYBGLNCXKXGQF-UHFFFAOYSA-N
XLogP4.62
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]furan-2-carboxylate (CID 2542670) is methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nc3cc(Cl)ccc3s2)o1.
What is the InChIKey of methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is VYYBGLNCXKXGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO3S2/c1-18-13(17)11-4-3-9(19-11)7-20-14-16-10-6-8(15)2-5-12(10)21-14/h2-6H,7H2,1H3.
What are the key properties of methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 339.83 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 2542670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).