N-methyl-N-[(E)-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-ylidene]amino]methanesulfonamide

C20H21N5O2S2 — CID 118081817

IUPACN-methyl-N-[(E)-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-ylidene]amino]methanesulfonamide
SMILESCc1nc(-c2cccnc2)sc1-c1ccc2c(n1)/C(=N/N(C)S(C)(=O)=O)CCC2
InChIInChI=1S/C20H21N5O2S2/c1-13-19(28-20(22-13)15-7-5-11-21-12-15)17-10-9-14-6-4-8-16(18(14)23-17)24-25(2)29(3,26)27/h5,7,9-12H,4,6,8H2,1-3H3/b24-16+
InChIKeyYMGJWUILJKNHFV-LFVJCYFKSA-N
MW427.56 g/mol
LogP3.51
Rot. Bonds4

About N-methyl-N-[(E)-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-ylidene]amino]methanesulfonamide

N-methyl-N-[(E)-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-ylidene]amino]methanesulfonamide (PubChem CID 118081817) has the molecular formula C20H21N5O2S2 and a molecular weight of 427.56 g/mol. Its IUPAC name is N-methyl-N-[(E)-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-ylidene]amino]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[(E)-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-ylidene]amino]methanesulfonamide
PubChem CID118081817
Molecular FormulaC20H21N5O2S2
Molecular Weight427.56 g/mol
Exact Mass427.11
IUPAC NameN-methyl-N-[(E)-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-ylidene]amino]methanesulfonamide
SMILESCc1nc(-c2cccnc2)sc1-c1ccc2c(n1)/C(=N/N(C)S(C)(=O)=O)CCC2
InChIInChI=1S/C20H21N5O2S2/c1-13-19(28-20(22-13)15-7-5-11-21-12-15)17-10-9-14-6-4-8-16(18(14)23-17)24-25(2)29(3,26)27/h5,7,9-12H,4,6,8H2,1-3H3/b24-16+
InChIKeyYMGJWUILJKNHFV-LFVJCYFKSA-N
XLogP3.51
TPSA88.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(E)-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-ylidene]amino]methanesulfonamide?
The IUPAC name of N-methyl-N-[(E)-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-ylidene]amino]methanesulfonamide (CID 118081817) is N-methyl-N-[(E)-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-ylidene]amino]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[(E)-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-ylidene]amino]methanesulfonamide?
The canonical SMILES for N-methyl-N-[(E)-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-ylidene]amino]methanesulfonamide is Cc1nc(-c2cccnc2)sc1-c1ccc2c(n1)/C(=N/N(C)S(C)(=O)=O)CCC2.
What is the InChIKey of N-methyl-N-[(E)-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-ylidene]amino]methanesulfonamide?
The InChIKey is YMGJWUILJKNHFV-LFVJCYFKSA-N. The full InChI is InChI=1S/C20H21N5O2S2/c1-13-19(28-20(22-13)15-7-5-11-21-12-15)17-10-9-14-6-4-8-16(18(14)23-17)24-25(2)29(3,26)27/h5,7,9-12H,4,6,8H2,1-3H3/b24-16+.
What are the key properties of N-methyl-N-[(E)-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-ylidene]amino]methanesulfonamide?
N-methyl-N-[(E)-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-ylidene]amino]methanesulfonamide has a molecular weight of 427.56 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(E)-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-ylidene]amino]methanesulfonamide is sourced from PubChem (CID 118081817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).