4-(4-chloro-6-methylquinolin-2-yl)-1-imino-3,5-dihydro-2H-1λ6,4-benzothiazepine 1-oxide

C19H18ClN3OS — CID 71254515

IUPAC4-(4-chloro-6-methylquinolin-2-yl)-1-imino-3,5-dihydro-2H-1λ6,4-benzothiazepine 1-oxide
SMILES[H]N=S1(=O)CCN(c2cc(Cl)c3cc(C)ccc3n2)Cc2ccccc21
InChIInChI=1S/C19H18ClN3OS/c1-13-6-7-17-15(10-13)16(20)11-19(22-17)23-8-9-25(21,24)18-5-3-2-4-14(18)12-23/h2-7,10-11,21H,8-9,12H2,1H3
InChIKeyUKWIEPBRDFKWJD-UHFFFAOYSA-N
MW371.89 g/mol
LogP4.62
Rot. Bonds1

About 4-(4-chloro-6-methylquinolin-2-yl)-1-imino-3,5-dihydro-2H-1λ6,4-benzothiazepine 1-oxide

4-(4-chloro-6-methylquinolin-2-yl)-1-imino-3,5-dihydro-2H-1λ6,4-benzothiazepine 1-oxide (PubChem CID 71254515) has the molecular formula C19H18ClN3OS and a molecular weight of 371.89 g/mol. Its IUPAC name is 4-(4-chloro-6-methylquinolin-2-yl)-1-imino-3,5-dihydro-2H-1λ6,4-benzothiazepine 1-oxide.

Molecular Properties

Compound Name4-(4-chloro-6-methylquinolin-2-yl)-1-imino-3,5-dihydro-2H-1λ6,4-benzothiazepine 1-oxide
PubChem CID71254515
Molecular FormulaC19H18ClN3OS
Molecular Weight371.89 g/mol
Exact Mass371.09
IUPAC Name4-(4-chloro-6-methylquinolin-2-yl)-1-imino-3,5-dihydro-2H-1λ6,4-benzothiazepine 1-oxide
SMILES[H]N=S1(=O)CCN(c2cc(Cl)c3cc(C)ccc3n2)Cc2ccccc21
InChIInChI=1S/C19H18ClN3OS/c1-13-6-7-17-15(10-13)16(20)11-19(22-17)23-8-9-25(21,24)18-5-3-2-4-14(18)12-23/h2-7,10-11,21H,8-9,12H2,1H3
InChIKeyUKWIEPBRDFKWJD-UHFFFAOYSA-N
XLogP4.62
TPSA57.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-6-methylquinolin-2-yl)-1-imino-3,5-dihydro-2H-1λ6,4-benzothiazepine 1-oxide?
The IUPAC name of 4-(4-chloro-6-methylquinolin-2-yl)-1-imino-3,5-dihydro-2H-1λ6,4-benzothiazepine 1-oxide (CID 71254515) is 4-(4-chloro-6-methylquinolin-2-yl)-1-imino-3,5-dihydro-2H-1λ6,4-benzothiazepine 1-oxide.
What is the SMILES notation for 4-(4-chloro-6-methylquinolin-2-yl)-1-imino-3,5-dihydro-2H-1λ6,4-benzothiazepine 1-oxide?
The canonical SMILES for 4-(4-chloro-6-methylquinolin-2-yl)-1-imino-3,5-dihydro-2H-1λ6,4-benzothiazepine 1-oxide is [H]N=S1(=O)CCN(c2cc(Cl)c3cc(C)ccc3n2)Cc2ccccc21.
What is the InChIKey of 4-(4-chloro-6-methylquinolin-2-yl)-1-imino-3,5-dihydro-2H-1λ6,4-benzothiazepine 1-oxide?
The InChIKey is UKWIEPBRDFKWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3OS/c1-13-6-7-17-15(10-13)16(20)11-19(22-17)23-8-9-25(21,24)18-5-3-2-4-14(18)12-23/h2-7,10-11,21H,8-9,12H2,1H3.
What are the key properties of 4-(4-chloro-6-methylquinolin-2-yl)-1-imino-3,5-dihydro-2H-1λ6,4-benzothiazepine 1-oxide?
4-(4-chloro-6-methylquinolin-2-yl)-1-imino-3,5-dihydro-2H-1λ6,4-benzothiazepine 1-oxide has a molecular weight of 371.89 g/mol, XLogP of 4.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-6-methylquinolin-2-yl)-1-imino-3,5-dihydro-2H-1λ6,4-benzothiazepine 1-oxide is sourced from PubChem (CID 71254515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).