2-[(3-chlorophenyl)sulfanylmethyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol

C16H18ClNOS2 — CID 66145818

IUPAC2-[(3-chlorophenyl)sulfanylmethyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
SMILESCC1(C)Cc2nc(CSc3cccc(Cl)c3)sc2C(O)C1
InChIInChI=1S/C16H18ClNOS2/c1-16(2)7-12-15(13(19)8-16)21-14(18-12)9-20-11-5-3-4-10(17)6-11/h3-6,13,19H,7-9H2,1-2H3
InChIKeyFYVFZZNBVZDCHC-UHFFFAOYSA-N
MW339.91 g/mol
LogP5.09
Rot. Bonds3

About 2-[(3-chlorophenyl)sulfanylmethyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol

2-[(3-chlorophenyl)sulfanylmethyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol (PubChem CID 66145818) has the molecular formula C16H18ClNOS2 and a molecular weight of 339.91 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)sulfanylmethyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name2-[(3-chlorophenyl)sulfanylmethyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
PubChem CID66145818
Molecular FormulaC16H18ClNOS2
Molecular Weight339.91 g/mol
Exact Mass339.05
IUPAC Name2-[(3-chlorophenyl)sulfanylmethyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
SMILESCC1(C)Cc2nc(CSc3cccc(Cl)c3)sc2C(O)C1
InChIInChI=1S/C16H18ClNOS2/c1-16(2)7-12-15(13(19)8-16)21-14(18-12)9-20-11-5-3-4-10(17)6-11/h3-6,13,19H,7-9H2,1-2H3
InChIKeyFYVFZZNBVZDCHC-UHFFFAOYSA-N
XLogP5.09
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.91
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)sulfanylmethyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The IUPAC name of 2-[(3-chlorophenyl)sulfanylmethyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol (CID 66145818) is 2-[(3-chlorophenyl)sulfanylmethyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol.
What is the SMILES notation for 2-[(3-chlorophenyl)sulfanylmethyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The canonical SMILES for 2-[(3-chlorophenyl)sulfanylmethyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol is CC1(C)Cc2nc(CSc3cccc(Cl)c3)sc2C(O)C1.
What is the InChIKey of 2-[(3-chlorophenyl)sulfanylmethyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
The InChIKey is FYVFZZNBVZDCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNOS2/c1-16(2)7-12-15(13(19)8-16)21-14(18-12)9-20-11-5-3-4-10(17)6-11/h3-6,13,19H,7-9H2,1-2H3.
What are the key properties of 2-[(3-chlorophenyl)sulfanylmethyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol?
2-[(3-chlorophenyl)sulfanylmethyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol has a molecular weight of 339.91 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)sulfanylmethyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol is sourced from PubChem (CID 66145818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).