(1S,2R)-4,6-dichloro-1-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol

C15H16Cl2N2OS — CID 124856742

IUPAC(1S,2R)-4,6-dichloro-1-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol
SMILESCc1ncc(CN(C)[C@H]2c3cc(Cl)cc(Cl)c3C[C@H]2O)s1
InChIInChI=1S/C15H16Cl2N2OS/c1-8-18-6-10(21-8)7-19(2)15-12-3-9(16)4-13(17)11(12)5-14(15)20/h3-4,6,14-15,20H,5,7H2,1-2H3/t14-,15+/m1/s1
InChIKeyQRLBGJFZDVIPCA-CABCVRRESA-N
MW343.28 g/mol
LogP3.85
Rot. Bonds3

About (1S,2R)-4,6-dichloro-1-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol

(1S,2R)-4,6-dichloro-1-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol (PubChem CID 124856742) has the molecular formula C15H16Cl2N2OS and a molecular weight of 343.28 g/mol. Its IUPAC name is (1S,2R)-4,6-dichloro-1-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1S,2R)-4,6-dichloro-1-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol
PubChem CID124856742
Molecular FormulaC15H16Cl2N2OS
Molecular Weight343.28 g/mol
Exact Mass342.04
IUPAC Name(1S,2R)-4,6-dichloro-1-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol
SMILESCc1ncc(CN(C)[C@H]2c3cc(Cl)cc(Cl)c3C[C@H]2O)s1
InChIInChI=1S/C15H16Cl2N2OS/c1-8-18-6-10(21-8)7-19(2)15-12-3-9(16)4-13(17)11(12)5-14(15)20/h3-4,6,14-15,20H,5,7H2,1-2H3/t14-,15+/m1/s1
InChIKeyQRLBGJFZDVIPCA-CABCVRRESA-N
XLogP3.85
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-4,6-dichloro-1-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (1S,2R)-4,6-dichloro-1-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol (CID 124856742) is (1S,2R)-4,6-dichloro-1-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (1S,2R)-4,6-dichloro-1-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (1S,2R)-4,6-dichloro-1-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol is Cc1ncc(CN(C)[C@H]2c3cc(Cl)cc(Cl)c3C[C@H]2O)s1.
What is the InChIKey of (1S,2R)-4,6-dichloro-1-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol?
The InChIKey is QRLBGJFZDVIPCA-CABCVRRESA-N. The full InChI is InChI=1S/C15H16Cl2N2OS/c1-8-18-6-10(21-8)7-19(2)15-12-3-9(16)4-13(17)11(12)5-14(15)20/h3-4,6,14-15,20H,5,7H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (1S,2R)-4,6-dichloro-1-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol?
(1S,2R)-4,6-dichloro-1-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol has a molecular weight of 343.28 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-4,6-dichloro-1-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 124856742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).